 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/archive/Ligand.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/archive/Ligand.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-11685.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=     11688.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
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 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Jun-2020 
 ******************************************
 %chk=Ligand.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 3DMW
 ----
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C                    -1   -21.02     19.665    54.661 
 O                    -1   -20.291    19.551    55.644 
 N                    -1   -20.953    18.842    53.619 
 C                    -1   -19.98     17.761    53.584 
 C                    -1   -18.542    18.255    53.565 
 O                    -1   -18.298    19.461    53.507 
 N                    -1   -17.587    17.327    53.609 
 H                    0    -20.09704   17.22866   54.50477 
 H                    0    -20.13148   17.25764   52.65202 
 H                    0    -21.83848   18.37735   53.6141 
 H                    0    -17.72355   16.8793   54.4927 
 C                    0    -16.1606   17.68234   53.60497 
 H                    0    -15.57094   16.79036   53.56538 
 H                    0    -15.94671   18.28953   52.7503 
 H                    0    -15.9259   18.22578   54.49631 
 C                    0    -22.08378   20.77724   54.60716 
 H                    0    -23.00502   20.40938   55.00829 
 H                    0    -21.75297   21.61541   55.18417 
 H                    0    -22.23248   21.0797   53.59163 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)               -21.02           Frozen                          !
 ! Y1    R(1,-2)                19.665          Frozen                          !
 ! Z1    R(1,-3)                54.661          Frozen                          !
 ! X2    R(2,-1)               -20.291          Frozen                          !
 ! Y2    R(2,-2)                19.551          Frozen                          !
 ! Z2    R(2,-3)                55.644          Frozen                          !
 ! X3    R(3,-1)               -20.953          Frozen                          !
 ! Y3    R(3,-2)                18.842          Frozen                          !
 ! Z3    R(3,-3)                53.619          Frozen                          !
 ! X4    R(4,-1)               -19.98           Frozen                          !
 ! Y4    R(4,-2)                17.761          Frozen                          !
 ! Z4    R(4,-3)                53.584          Frozen                          !
 ! X5    R(5,-1)               -18.542          Frozen                          !
 ! Y5    R(5,-2)                18.255          Frozen                          !
 ! Z5    R(5,-3)                53.565          Frozen                          !
 ! X6    R(6,-1)               -18.298          Frozen                          !
 ! Y6    R(6,-2)                19.461          Frozen                          !
 ! Z6    R(6,-3)                53.507          Frozen                          !
 ! X7    R(7,-1)               -17.587          Frozen                          !
 ! Y7    R(7,-2)                17.327          Frozen                          !
 ! Z7    R(7,-3)                53.609          Frozen                          !
 ! R1    R(1,16)                 1.54           estimate D2E/DX2                !
 ! R2    R(3,10)                 1.0            estimate D2E/DX2                !
 ! R3    R(4,8)                  1.07           estimate D2E/DX2                !
 ! R4    R(4,9)                  1.07           estimate D2E/DX2                !
 ! R5    R(7,11)                 1.0            estimate D2E/DX2                !
 ! R6    R(7,12)                 1.47           estimate D2E/DX2                !
 ! R7    R(12,13)                1.07           estimate D2E/DX2                !
 ! R8    R(12,14)                1.07           estimate D2E/DX2                !
 ! R9    R(12,15)                1.07           estimate D2E/DX2                !
 ! R10   R(16,17)                1.07           estimate D2E/DX2                !
 ! R11   R(16,18)                1.07           estimate D2E/DX2                !
 ! R12   R(16,19)                1.07           estimate D2E/DX2                !
 ! A1    A(2,1,16)             120.3078         estimate D2E/DX2                !
 ! A2    A(3,1,16)             117.0323         estimate D2E/DX2                !
 ! A3    A(1,3,10)             104.2911         estimate D2E/DX2                !
 ! A4    A(4,3,10)             104.2911         estimate D2E/DX2                !
 ! A5    A(3,4,8)              106.0109         estimate D2E/DX2                !
 ! A6    A(3,4,9)              106.0109         estimate D2E/DX2                !
 ! A7    A(5,4,8)              106.0109         estimate D2E/DX2                !
 ! A8    A(5,4,9)              106.0109         estimate D2E/DX2                !
 ! A9    A(8,4,9)              120.0            estimate D2E/DX2                !
 ! A10   A(5,7,11)             104.072          estimate D2E/DX2                !
 ! A11   A(5,7,12)             121.8072         estimate D2E/DX2                !
 ! A12   A(11,7,12)            104.072          estimate D2E/DX2                !
 ! A13   A(7,12,13)            109.4712         estimate D2E/DX2                !
 ! A14   A(7,12,14)            109.4712         estimate D2E/DX2                !
 ! A15   A(7,12,15)            109.4712         estimate D2E/DX2                !
 ! A16   A(13,12,14)           109.4713         estimate D2E/DX2                !
 ! A17   A(13,12,15)           109.4712         estimate D2E/DX2                !
 ! A18   A(14,12,15)           109.4712         estimate D2E/DX2                !
 ! A19   A(1,16,17)            109.4712         estimate D2E/DX2                !
 ! A20   A(1,16,18)            109.4712         estimate D2E/DX2                !
 ! A21   A(1,16,19)            109.4712         estimate D2E/DX2                !
 ! A22   A(17,16,18)           109.4713         estimate D2E/DX2                !
 ! A23   A(17,16,19)           109.4712         estimate D2E/DX2                !
 ! A24   A(18,16,19)           109.4712         estimate D2E/DX2                !
 ! D1    D(2,1,3,10)           115.6225         estimate D2E/DX2                !
 ! D2    D(16,1,3,4)          -179.9159         estimate D2E/DX2                !
 ! D3    D(16,1,3,10)          -63.2554         estimate D2E/DX2                !
 ! D4    D(2,1,16,17)          -90.7556         estimate D2E/DX2                !
 ! D5    D(2,1,16,18)           29.2444         estimate D2E/DX2                !
 ! D6    D(2,1,16,19)          149.2444         estimate D2E/DX2                !
 ! D7    D(3,1,16,17)           88.1501         estimate D2E/DX2                !
 ! D8    D(3,1,16,18)         -151.8499         estimate D2E/DX2                !
 ! D9    D(3,1,16,19)          -31.8499         estimate D2E/DX2                !
 ! D10   D(1,3,4,8)             51.5408         estimate D2E/DX2                !
 ! D11   D(1,3,4,9)           -179.8861         estimate D2E/DX2                !
 ! D12   D(10,3,4,5)           179.1669         estimate D2E/DX2                !
 ! D13   D(10,3,4,8)           -65.1196         estimate D2E/DX2                !
 ! D14   D(10,3,4,9)            63.4534         estimate D2E/DX2                !
 ! D15   D(8,4,5,6)           -119.616          estimate D2E/DX2                !
 ! D16   D(8,4,5,7)             60.6098         estimate D2E/DX2                !
 ! D17   D(9,4,5,6)            111.8109         estimate D2E/DX2                !
 ! D18   D(9,4,5,7)            -67.9632         estimate D2E/DX2                !
 ! D19   D(4,5,7,11)           -62.8286         estimate D2E/DX2                !
 ! D20   D(4,5,7,12)          -179.5991         estimate D2E/DX2                !
 ! D21   D(6,5,7,11)           117.4032         estimate D2E/DX2                !
 ! D22   D(6,5,7,12)             0.6327         estimate D2E/DX2                !
 ! D23   D(5,7,12,13)         -175.4814         estimate D2E/DX2                !
 ! D24   D(5,7,12,14)          -55.4814         estimate D2E/DX2                !
 ! D25   D(5,7,12,15)           64.5186         estimate D2E/DX2                !
 ! D26   D(11,7,12,13)          67.7481         estimate D2E/DX2                !
 ! D27   D(11,7,12,14)        -172.2519         estimate D2E/DX2                !
 ! D28   D(11,7,12,15)         -52.2519         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     95 maximum allowed number of steps=    114.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.020000   19.665000   54.661000
      2          8           0      -20.291000   19.551000   55.644000
      3          7           0      -20.953000   18.842000   53.619000
      4          6           0      -19.980000   17.761000   53.584000
      5          6           0      -18.542000   18.255000   53.565000
      6          8           0      -18.298000   19.461000   53.507000
      7          7           0      -17.587000   17.327000   53.609000
      8          1           0      -20.097038   17.228656   54.504767
      9          1           0      -20.131477   17.257645   52.652019
     10          1           0      -21.838483   18.377355   53.614095
     11          1           0      -17.723547   16.879299   54.492696
     12          6           0      -16.160600   17.682342   53.604973
     13          1           0      -15.570936   16.790362   53.565375
     14          1           0      -15.946707   18.289534   52.750300
     15          1           0      -15.925895   18.225779   54.496315
     16          6           0      -22.083783   20.777235   54.607165
     17          1           0      -23.005024   20.409381   55.008288
     18          1           0      -21.752970   21.615406   55.184167
     19          1           0      -22.232478   21.079704   53.591634
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.229116   0.000000
     3  N    1.329504   2.245340   0.000000
     4  C    2.422136   2.746711   1.454825   0.000000
     5  C    3.054472   3.010126   2.482017   1.520605   0.000000
     6  O    2.963548   2.923511   2.728503   2.392708   1.231802
     7  N    4.284675   4.049570   3.691244   2.432166   1.332346
     8  H    2.609989   2.593985   2.029811   1.070000   2.086789
     9  H    3.258963   3.773178   2.029811   1.070000   2.086789
    10  H    1.850393   2.809388   1.000000   1.958254   3.299118
    11  H    4.319150   3.880116   3.878776   2.587413   1.850146
    12  C    5.353493   4.970887   4.930730   3.820267   2.449612
    13  H    6.257495   5.849856   5.760096   4.514680   3.312460
    14  H    5.592941   5.370073   5.111050   4.152332   2.720382
    15  H    5.296072   4.703991   5.140155   4.181400   2.777086
    16  C    1.540000   2.406814   2.449546   3.817125   4.471242
    17  H    2.148263   2.916655   2.932168   4.265359   5.161688
    18  H    2.148263   2.571104   3.283517   4.534358   4.921825
    19  H    2.148263   3.212239   2.577815   4.010924   4.647504
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.035694   2.666901   0.000000
     9  H    2.991221   2.719372   1.853294   0.000000
    10  H    3.704157   4.379313   2.268356   2.256815   0.000000
    11  H    2.822547   1.000000   2.399094   3.054400   4.466409
    12  C    2.782391   1.470000   4.063373   4.105648   5.720269
    13  H    3.817407   2.086720   4.643292   4.674517   6.465530
    14  H    2.733772   2.086720   4.629132   4.311236   5.955408
    15  H    2.851560   2.086720   4.288678   4.693147   5.979965
    16  C    4.156320   5.755129   4.068176   4.474552   2.608790
    17  H    5.030842   6.388589   4.339001   4.872650   2.726486
    18  H    4.403541   6.182789   4.737856   5.294440   3.599641
    19  H    4.255289   5.971897   4.497165   4.461527   2.731012
                   11         12         13         14         15
    11  H    0.000000
    12  C    1.968688   0.000000
    13  H    2.345543   1.070000   0.000000
    14  H    2.860397   1.070000   1.747303   0.000000
    15  H    2.246013   1.070000   1.747303   1.747303   0.000000
    16  C    5.849673   6.757725   7.706988   6.877522   6.666469
    17  H    6.373485   7.500145   8.393150   7.707925   7.425921
    18  H    6.256604   7.016940   8.007439   7.120241   6.776246
    19  H    6.227823   6.957726   7.923086   6.928479   6.981141
                   16         17         18         19
    16  C    0.000000
    17  H    1.070000   0.000000
    18  H    1.070000   1.747303   0.000000
    19  H    1.070000   1.747303   1.747303   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.901103   -0.138850    0.185818
      2          8           0        1.412360   -0.848695    1.062160
      3          7           0        1.265908    0.912519   -0.322840
      4          6           0       -0.071780    1.265100    0.127483
      5          6           0       -1.109443    0.203146   -0.200772
      6          8           0       -0.796122   -0.793955   -0.852658
      7          7           0       -2.347302    0.414368    0.244463
      8          1           0       -0.021746    1.308697    1.195423
      9          1           0       -0.351746    2.133852   -0.430898
     10          1           0        1.829980    1.694196   -0.056749
     11          1           0       -2.249971    0.420603    1.239696
     12          6           0       -3.433667   -0.544676   -0.002412
     13          1           0       -4.353670   -0.145155    0.370249
     14          1           0       -3.521490   -0.721161   -1.054096
     15          1           0       -3.216595   -1.465792    0.496913
     16          6           0        3.314013   -0.430853   -0.352716
     17          1           0        4.034167    0.113731    0.221484
     18          1           0        3.515421   -1.478919   -0.275945
     19          1           0        3.374148   -0.130258   -1.377863
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3249141      0.8349104      0.7897400
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       466.5285158393 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10386.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  3.76D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14278096.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.395534589     A.U. after   16 cycles
            NFock= 16  Conv=0.25D-08     -V/T= 2.0033

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.11746 -19.11408 -14.35420 -14.35236 -10.30240
 Alpha  occ. eigenvalues --  -10.29867 -10.23782 -10.21426 -10.17994  -1.07271
 Alpha  occ. eigenvalues --   -1.05911  -0.95552  -0.95038  -0.78040  -0.73787
 Alpha  occ. eigenvalues --   -0.70248  -0.60391  -0.58270  -0.52147  -0.51159
 Alpha  occ. eigenvalues --   -0.49960  -0.47004  -0.45689  -0.44404  -0.44095
 Alpha  occ. eigenvalues --   -0.41589  -0.40624  -0.39711  -0.39048  -0.36935
 Alpha  occ. eigenvalues --   -0.34939  -0.28119  -0.26372  -0.25241  -0.24616
 Alpha virt. eigenvalues --    0.00251   0.00631   0.07030   0.07646   0.11251
 Alpha virt. eigenvalues --    0.13241   0.14671   0.16035   0.16733   0.17348
 Alpha virt. eigenvalues --    0.18862   0.20892   0.21544   0.22151   0.22540
 Alpha virt. eigenvalues --    0.24946   0.26371   0.26987   0.28565   0.28878
 Alpha virt. eigenvalues --    0.29045   0.31365   0.32264   0.34787   0.35870
 Alpha virt. eigenvalues --    0.37997   0.39813   0.41263   0.43153   0.45871
 Alpha virt. eigenvalues --    0.47609   0.51799   0.53751   0.57216   0.58649
 Alpha virt. eigenvalues --    0.59925   0.61356   0.66827   0.68218   0.72062
 Alpha virt. eigenvalues --    0.73219   0.74986   0.80894   0.84863   0.88102
 Alpha virt. eigenvalues --    0.90716   0.92383   0.96115   1.01932   1.04249
 Alpha virt. eigenvalues --    1.05477   1.06091   1.09049   1.10103   1.12966
 Alpha virt. eigenvalues --    1.14930   1.16203   1.17906   1.21285   1.25233
 Alpha virt. eigenvalues --    1.29964   1.44529   1.70913   1.74379   1.86808
 Alpha virt. eigenvalues --    1.94827
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.895522   0.702970   0.235123  -0.111135  -0.006253   0.007153
     2  O    0.702970   7.772740  -0.107900   0.007909   0.005160  -0.008540
     3  N    0.235123  -0.107900   6.769220   0.269186  -0.040620   0.007977
     4  C   -0.111135   0.007909   0.269186   5.702144   0.116229  -0.110039
     5  C   -0.006253   0.005160  -0.040620   0.116229   4.983488   0.712013
     6  O    0.007153  -0.008540   0.007977  -0.110039   0.712013   7.744407
     7  N   -0.001793  -0.001005   0.002966  -0.097817   0.198983  -0.112134
     8  H   -0.004141   0.006420  -0.073231   0.362652  -0.024895   0.000540
     9  H    0.011623   0.000484  -0.034711   0.339341  -0.010807   0.000096
    10  H   -0.061983  -0.000572   0.336412  -0.045987   0.007965   0.000101
    11  H    0.000074   0.000159  -0.000012  -0.001536  -0.057216  -0.000816
    12  C   -0.000077  -0.000035  -0.000259   0.005281  -0.083575   0.006251
    13  H   -0.000001   0.000000   0.000000  -0.000033   0.007612   0.000362
    14  H   -0.000002   0.000001   0.000002  -0.000062  -0.003709   0.001846
    15  H    0.000048  -0.000003   0.000012  -0.000370  -0.002169   0.001011
    16  C    0.198680  -0.105154  -0.129605   0.010104  -0.003874  -0.000340
    17  H   -0.008449  -0.001311  -0.002546  -0.000286   0.000059   0.000005
    18  H   -0.029705  -0.001439   0.001279  -0.000243   0.000064  -0.000006
    19  H   -0.021589   0.002007   0.011256   0.000664   0.000032   0.000051
               7          8          9         10         11         12
     1  C   -0.001793  -0.004141   0.011623  -0.061983   0.000074  -0.000077
     2  O   -0.001005   0.006420   0.000484  -0.000572   0.000159  -0.000035
     3  N    0.002966  -0.073231  -0.034711   0.336412  -0.000012  -0.000259
     4  C   -0.097817   0.362652   0.339341  -0.045987  -0.001536   0.005281
     5  C    0.198983  -0.024895  -0.010807   0.007965  -0.057216  -0.083575
     6  O   -0.112134   0.000540   0.000096   0.000101  -0.000816   0.006251
     7  N    6.792337   0.002442  -0.000681   0.000003   0.342864   0.286197
     8  H    0.002442   0.523285  -0.020544   0.002245   0.004920   0.000309
     9  H   -0.000681  -0.020544   0.471459  -0.005004  -0.000131   0.000078
    10  H    0.000003   0.002245  -0.005004   0.486280  -0.000001   0.000012
    11  H    0.342864   0.004920  -0.000131  -0.000001   0.493889  -0.057514
    12  C    0.286197   0.000309   0.000078   0.000012  -0.057514   5.318604
    13  H   -0.031041  -0.000003   0.000002   0.000000  -0.003423   0.356972
    14  H   -0.031609  -0.000008   0.000021   0.000000   0.004465   0.375863
    15  H   -0.052872   0.000021  -0.000013   0.000000   0.000500   0.381999
    16  C   -0.000076  -0.000079  -0.000156  -0.000197   0.000001  -0.000009
    17  H    0.000000   0.000013   0.000003   0.001043   0.000000   0.000000
    18  H    0.000000   0.000003   0.000001   0.000197   0.000000   0.000000
    19  H    0.000001   0.000005  -0.000012  -0.000419   0.000000   0.000000
              13         14         15         16         17         18
     1  C   -0.000001  -0.000002   0.000048   0.198680  -0.008449  -0.029705
     2  O    0.000000   0.000001  -0.000003  -0.105154  -0.001311  -0.001439
     3  N    0.000000   0.000002   0.000012  -0.129605  -0.002546   0.001279
     4  C   -0.000033  -0.000062  -0.000370   0.010104  -0.000286  -0.000243
     5  C    0.007612  -0.003709  -0.002169  -0.003874   0.000059   0.000064
     6  O    0.000362   0.001846   0.001011  -0.000340   0.000005  -0.000006
     7  N   -0.031041  -0.031609  -0.052872  -0.000076   0.000000   0.000000
     8  H   -0.000003  -0.000008   0.000021  -0.000079   0.000013   0.000003
     9  H    0.000002   0.000021  -0.000013  -0.000156   0.000003   0.000001
    10  H    0.000000   0.000000   0.000000  -0.000197   0.001043   0.000197
    11  H   -0.003423   0.004465   0.000500   0.000001   0.000000   0.000000
    12  C    0.356972   0.375863   0.381999  -0.000009   0.000000   0.000000
    13  H    0.499797  -0.018059  -0.033031   0.000000   0.000000   0.000000
    14  H   -0.018059   0.438044  -0.017212   0.000000   0.000000   0.000000
    15  H   -0.033031  -0.017212   0.494970   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   5.673918   0.354092   0.380010
    17  H    0.000000   0.000000   0.000000   0.354092   0.476226  -0.012590
    18  H    0.000000   0.000000   0.000000   0.380010  -0.012590   0.425337
    19  H    0.000000   0.000000   0.000000   0.346880  -0.023199  -0.017130
              19
     1  C   -0.021589
     2  O    0.002007
     3  N    0.011256
     4  C    0.000664
     5  C    0.000032
     6  O    0.000051
     7  N    0.000001
     8  H    0.000005
     9  H   -0.000012
    10  H   -0.000419
    11  H    0.000000
    12  C    0.000000
    13  H    0.000000
    14  H    0.000000
    15  H    0.000000
    16  C    0.346880
    17  H   -0.023199
    18  H   -0.017130
    19  H    0.465677
 Mulliken charges:
               1
     1  C    0.193935
     2  O   -0.271892
     3  N   -0.244548
     4  C   -0.446000
     5  C    0.201512
     6  O   -0.249938
     7  N   -0.296768
     8  H    0.220045
     9  H    0.248952
    10  H    0.279906
    11  H    0.273778
    12  C   -0.590095
    13  H    0.220846
    14  H    0.250416
    15  H    0.227109
    16  C   -0.724197
    17  H    0.216940
    18  H    0.254222
    19  H    0.235778
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.193935
     2  O   -0.271892
     3  N    0.035359
     4  C    0.022996
     5  C    0.201512
     6  O   -0.249938
     7  N   -0.022990
    12  C    0.108276
    16  C   -0.017258
 Electronic spatial extent (au):  <R**2>=           1524.9740
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.4886    Y=              3.8546    Z=              1.4121  Tot=              4.1341
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -39.7761   YY=            -54.1442   ZZ=            -56.6914
   XY=              5.4671   XZ=             -4.8579   YZ=              1.9365
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             10.4278   YY=             -3.9403   ZZ=             -6.4875
   XY=              5.4671   XZ=             -4.8579   YZ=              1.9365
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -4.2067  YYY=              5.1072  ZZZ=              2.4860  XYY=              7.4996
  XXY=             -6.8815  XXZ=              3.5246  XZZ=            -10.0480  YZZ=              4.1702
  YYZ=             -0.6137  XYZ=              7.1489
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1399.7753 YYYY=           -237.1191 ZZZZ=           -151.3231 XXXY=             37.1636
 XXXZ=             -9.4831 YYYX=             12.2778 YYYZ=             -3.3774 ZZZX=             -6.9547
 ZZZY=              5.1317 XXYY=           -301.1227 XXZZ=           -279.7403 YYZZ=            -71.4495
 XXYZ=             12.0212 YYXZ=             -2.7467 ZZXY=              2.4618
 N-N= 4.665285158393D+02 E-N=-2.000029386210D+03  KE= 4.549071865215D+02
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10386.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1          -0.000668065   -0.029533137    0.009744861
      9        1          -0.004924069   -0.020854504   -0.005835252
     10        1          -0.029170808   -0.001260640   -0.027954170
     11        1          -0.009225993   -0.037751133    0.009960218
     12        6          -0.010853547    0.007415002   -0.010044092
     13        1           0.007412572   -0.015305140   -0.001737181
     14        1           0.005028728    0.010019210   -0.011337942
     15        1           0.009224980    0.013527156    0.014108690
     16        6           0.015556783   -0.019585967   -0.008007646
     17        1          -0.018135841   -0.004499927    0.008190800
     18        1           0.005525124    0.010025447    0.010479144
     19        1          -0.004478230    0.005699294   -0.016170612
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.037751133 RMS     0.011586714

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.050997823 RMS     0.012277265
 Search for a local minimum.
 Step number   1 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00237   0.00766   0.01583   0.02351   0.02587
     Eigenvalues ---    0.03459   0.03464   0.07243   0.07243   0.07343
     Eigenvalues ---    0.07537   0.07537   0.09665   0.09726   0.11914
     Eigenvalues ---    0.12794   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.23861   0.24999   0.28519
     Eigenvalues ---    0.35740   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.47688
     Eigenvalues ---    0.476881000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.09604496D-02 EMin= 2.36824194D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.965
 Iteration  1 RMS(Cart)=  0.09104833 RMS(Int)=  0.00621800
 Iteration  2 RMS(Cart)=  0.00695032 RMS(Int)=  0.00096855
 Iteration  3 RMS(Cart)=  0.00003904 RMS(Int)=  0.00096535
 Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.00096535
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.72204  -0.00140   0.00000   0.00000   0.00000 -39.72204
    Y1       37.16146  -0.00358   0.00000   0.00000   0.00000  37.16146
    Z1      103.29432  -0.00994   0.00000   0.00000   0.00000 103.29432
    X2      -38.34443  -0.00712   0.00000   0.00000   0.00000 -38.34443
    Y2       36.94604  -0.00560   0.00000   0.00000   0.00000  36.94604
    Z2      105.15192   0.00463   0.00000   0.00000   0.00000 105.15192
    X3      -39.59543  -0.02111   0.00000   0.00000   0.00000 -39.59543
    Y3       35.60622   0.00040   0.00000   0.00000   0.00000  35.60622
    Z3      101.32523  -0.02398   0.00000   0.00000   0.00000 101.32523
    X4      -37.75673  -0.00683   0.00000   0.00000   0.00000 -37.75673
    Y4       33.56343  -0.05100   0.00000   0.00000   0.00000  33.56343
    Z4      101.25909  -0.00619   0.00000   0.00000   0.00000 101.25909
    X5      -35.03930  -0.00758   0.00000   0.00000   0.00000 -35.03930
    Y5       34.49695  -0.00828   0.00000   0.00000   0.00000  34.49695
    Z5      101.22318   0.00436   0.00000   0.00000   0.00000 101.22318
    X6      -34.57821  -0.00001   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77596   0.00061   0.00000   0.00000   0.00000  36.77596
    Z6      101.11358   0.01262   0.00000   0.00000   0.00000 101.11358
    X7      -33.23461   0.00933   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74328  -0.01465   0.00000   0.00000   0.00000  32.74328
    Z7      101.30633  -0.01011   0.00000   0.00000   0.00000 101.30633
    R1        2.91018  -0.00479   0.00000  -0.01417  -0.01487   2.89531
    R2        1.88973   0.02655   0.00000   0.04950   0.05080   1.94053
    R3        2.02201   0.02315   0.00000   0.05408   0.05469   2.07670
    R4        2.02201   0.01559   0.00000   0.03642   0.03582   2.05783
    R5        1.88973   0.02696   0.00000   0.05026   0.05031   1.94003
    R6        2.77790   0.01430   0.00000   0.03465   0.03465   2.81255
    R7        2.02201   0.01691   0.00000   0.03949   0.03949   2.06150
    R8        2.02201   0.01575   0.00000   0.03678   0.03678   2.05879
    R9        2.02201   0.02065   0.00000   0.04823   0.04823   2.07023
   R10        2.02201   0.02023   0.00000   0.04726   0.04726   2.06926
   R11        2.02201   0.01521   0.00000   0.03553   0.03553   2.05754
   R12        2.02201   0.01758   0.00000   0.04107   0.04107   2.06307
    A1        2.09977   0.00155   0.00000   0.02523   0.02447   2.12424
    A2        2.04260  -0.01359   0.00000  -0.02485  -0.02431   2.01829
    A3        1.82022   0.00963   0.00000   0.09018   0.08502   1.90525
    A4        1.82022   0.00702   0.00000   0.07496   0.07027   1.89049
    A5        1.85024   0.01914   0.00000   0.07034   0.06922   1.91946
    A6        1.85024   0.00285   0.00000   0.01737   0.01803   1.86827
    A7        1.85024   0.00885   0.00000   0.02835   0.02598   1.87622
    A8        1.85024   0.00342   0.00000  -0.01113  -0.01143   1.83881
    A9        2.09440  -0.01448   0.00000  -0.10556  -0.10539   1.98901
   A10        1.81640   0.01527   0.00000   0.12395   0.12341   1.93981
   A11        2.12594  -0.02601   0.00000  -0.06992  -0.07031   2.05563
   A12        1.81640   0.01264   0.00000   0.09561   0.09485   1.91125
   A13        1.91063  -0.00481   0.00000  -0.02313  -0.02310   1.88753
   A14        1.91063   0.00180   0.00000   0.00637   0.00621   1.91684
   A15        1.91063   0.00863   0.00000   0.04378   0.04375   1.95439
   A16        1.91063  -0.00015   0.00000  -0.00538  -0.00544   1.90520
   A17        1.91063  -0.00029   0.00000   0.00317   0.00329   1.91392
   A18        1.91063  -0.00518   0.00000  -0.02481  -0.02502   1.88561
   A19        1.91063   0.00315   0.00000   0.01421   0.01381   1.92445
   A20        1.91063  -0.00447   0.00000  -0.02354  -0.02317   1.88746
   A21        1.91063   0.00363   0.00000   0.02039   0.02029   1.93092
   A22        1.91063  -0.00134   0.00000  -0.01241  -0.01239   1.89824
   A23        1.91063  -0.00200   0.00000  -0.00547  -0.00572   1.90491
   A24        1.91063   0.00104   0.00000   0.00681   0.00692   1.91755
    D1        2.01799   0.01456   0.00000   0.16945   0.17183   2.18982
    D2       -3.14012   0.00104   0.00000  -0.02279  -0.02395   3.11911
    D3       -1.10402   0.01113   0.00000   0.14666   0.14788  -0.95614
    D4       -1.58398  -0.00042   0.00000  -0.00056  -0.00133  -1.58532
    D5        0.51041  -0.00287   0.00000  -0.02146  -0.02228   0.48814
    D6        2.60481  -0.00212   0.00000  -0.01505  -0.01587   2.58893
    D7        1.53851   0.00306   0.00000   0.02139   0.02209   1.56059
    D8       -2.65028   0.00061   0.00000   0.00048   0.00114  -2.64914
    D9       -0.55589   0.00136   0.00000   0.00690   0.00754  -0.54834
   D10        0.89956   0.00680   0.00000   0.07712   0.07746   0.97702
   D11       -3.13960   0.00254   0.00000   0.00282   0.00276  -3.13685
   D12        3.12705  -0.01498   0.00000  -0.17717  -0.17854   2.94851
   D13       -1.13655  -0.00461   0.00000  -0.10006  -0.10108  -1.23763
   D14        1.10747  -0.00887   0.00000  -0.17435  -0.17578   0.93169
   D15       -2.08769  -0.00878   0.00000  -0.10214  -0.10201  -2.18971
   D16        1.05784  -0.00174   0.00000  -0.10214  -0.10201   0.95583
   D17        1.95147   0.00128   0.00000   0.01416   0.01475   1.96621
   D18       -1.18618   0.00831   0.00000   0.01416   0.01475  -1.17144
   D19       -1.09657   0.00843   0.00000   0.16723   0.16730  -0.92927
   D20       -3.13460  -0.00533   0.00000  -0.01905  -0.01947   3.12912
   D21        2.04907   0.01559   0.00000   0.16723   0.16730   2.21637
   D22        0.01104   0.00183   0.00000  -0.01905  -0.01947  -0.00843
   D23       -3.06273   0.00862   0.00000   0.10636   0.10633  -2.95639
   D24       -0.96833   0.00659   0.00000   0.08951   0.08948  -0.87886
   D25        1.12606   0.00663   0.00000   0.08984   0.09000   1.21607
   D26        1.18243  -0.00644   0.00000  -0.09399  -0.09404   1.08839
   D27       -3.00636  -0.00847   0.00000  -0.11085  -0.11090  -3.11726
   D28       -0.91197  -0.00843   0.00000  -0.11052  -0.11037  -1.02234
         Item               Value     Threshold  Converged?
 Maximum Force            0.026963     0.000450     NO 
 RMS     Force            0.010954     0.000300     NO 
 Maximum Displacement     0.357031     0.001800     NO 
 RMS     Displacement     0.092132     0.001200     NO 
 Predicted change in Energy=-2.785354D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.020000   19.665000   54.661000
      2          8           0      -20.291000   19.551000   55.644000
      3          7           0      -20.953000   18.842000   53.619000
      4          6           0      -19.980000   17.761000   53.584000
      5          6           0      -18.542000   18.255000   53.565000
      6          8           0      -18.298000   19.461000   53.507000
      7          7           0      -17.587000   17.327000   53.609000
      8          1           0      -20.097864   17.120969   54.469516
      9          1           0      -20.117776   17.238034   52.638829
     10          1           0      -21.883368   18.444616   53.442963
     11          1           0      -17.722868   16.693289   54.405178
     12          6           0      -16.171630   17.786049   53.575085
     13          1           0      -15.534683   16.912877   53.427000
     14          1           0      -16.027482   18.478467   52.746404
     15          1           0      -15.884715   18.299027   54.499585
     16          6           0      -22.066939   20.779038   54.559667
     17          1           0      -23.024879   20.437247   54.965343
     18          1           0      -21.719133   21.625812   55.149155
     19          1           0      -22.206204   21.082724   53.520313
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.229116   0.000000
     3  N    1.329504   2.245340   0.000000
     4  C    2.422136   2.746711   1.454825   0.000000
     5  C    3.054472   3.010126   2.482017   1.520605   0.000000
     6  O    2.963548   2.923511   2.728503   2.392708   1.231802
     7  N    4.284675   4.049570   3.691244   2.432166   1.332346
     8  H    2.712765   2.705876   2.101566   1.098940   2.127178
     9  H    3.285323   3.796165   2.056949   1.088955   2.091670
    10  H    1.928304   2.933306   1.026882   2.027321   3.348968
    11  H    4.446076   4.036892   3.958382   2.628495   1.953412
    12  C    5.311907   4.936058   4.896781   3.808463   2.416334
    13  H    6.259844   5.873443   5.754697   4.528223   3.296103
    14  H    5.477114   5.265356   5.015407   4.103502   2.653835
    15  H    5.316305   4.721491   5.172791   4.230736   2.817189
    16  C    1.532133   2.416157   2.424424   3.796814   4.448070
    17  H    2.169915   2.952982   2.941111   4.282720   5.178742
    18  H    2.138192   2.566959   3.267713   4.517861   4.895518
    19  H    2.172139   3.244107   2.569261   3.999236   4.628651
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.105107   2.662212   0.000000
     9  H    3.001147   2.711821   1.834533   0.000000
    10  H    3.727197   4.442455   2.448239   2.284684   0.000000
    11  H    2.966096   1.026621   2.414054   3.025281   4.615492
    12  C    2.707683   1.488338   4.081379   4.092550   5.751097
    13  H    3.759688   2.101577   4.685378   4.661726   6.530871
    14  H    2.588268   2.121802   4.623843   4.275600   5.897265
    15  H    2.856458   2.153080   4.374855   4.744147   6.092740
    16  C    4.129193   5.734997   4.155340   4.475216   2.594273
    17  H    5.042143   6.409667   4.450950   4.909061   2.755226
    18  H    4.368894   6.158440   4.835704   5.302705   3.613596
    19  H    4.231338   5.954022   4.587111   4.463204   2.658914
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.071116   0.000000
    13  H    2.406908   1.090899   0.000000
    14  H    2.968623   1.089464   1.776832   0.000000
    15  H    2.442563   1.095520   1.787281   1.768113   0.000000
    16  C    5.965582   6.684464   7.674667   6.712347   6.661379
    17  H    6.514778   7.478549   8.419663   7.597636   7.467989
    18  H    6.391668   6.927934   7.963981   6.933534   6.747583
    19  H    6.336437   6.876565   7.868007   6.749644   6.976329
                   16         17         18         19
    16  C    0.000000
    17  H    1.095008   0.000000
    18  H    1.088803   1.775231   0.000000
    19  H    1.091731   1.781848   1.784743   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.899127   -0.142112    0.204213
      2          8           0        1.408323   -0.822338    1.102617
      3          7           0        1.269031    0.897412   -0.334256
      4          6           0       -0.065338    1.271554    0.108454
      5          6           0       -1.110264    0.206631   -0.185326
      6          8           0       -0.804669   -0.811480   -0.807740
      7          7           0       -2.345677    0.438714    0.256304
      8          1           0       -0.066063    1.444744    1.193661
      9          1           0       -0.364718    2.138878   -0.478014
     10          1           0        1.873039    1.725702   -0.274270
     11          1           0       -2.345804    0.653534    1.260198
     12          6           0       -3.389176   -0.582175   -0.033603
     13          1           0       -4.360670   -0.157370    0.222916
     14          1           0       -3.376985   -0.832264   -1.093904
     15          1           0       -3.228868   -1.505084    0.534469
     16          6           0        3.285372   -0.448237   -0.372018
     17          1           0        4.054788    0.104689    0.176902
     18          1           0        3.472030   -1.514828   -0.257843
     19          1           0        3.332212   -0.174308   -1.427786
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2312589      0.8429554      0.7957810
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       465.4698717478 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2108 LenP2D=   10388.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  3.88D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999882    0.015357    0.000530   -0.000012 Ang=   1.76 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277985.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.423590101     A.U. after   14 cycles
            NFock= 14  Conv=0.36D-08     -V/T= 2.0043
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2108 LenP2D=   10388.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1          -0.000340289   -0.009258445   -0.002942102
      9        1          -0.004136315   -0.009870954    0.001367002
     10        1           0.001289783    0.011265988   -0.019092251
     11        1          -0.002782863   -0.011704306   -0.013591948
     12        6          -0.001724243   -0.002778837   -0.003438709
     13        1           0.001777113   -0.002073633   -0.000235908
     14        1          -0.001121605    0.000949043   -0.000997997
     15        1           0.000009070    0.001966200    0.001187232
     16        6           0.001630353   -0.006225295   -0.002104654
     17        1          -0.002729155    0.000645506    0.001559713
     18        1          -0.000246055    0.001664099    0.001898676
     19        1          -0.001029407    0.001190049   -0.001325511
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019092251 RMS     0.004469686

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.019853261 RMS     0.005722595
 Search for a local minimum.
 Step number   2 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.81D-02 DEPred=-2.79D-02 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 5.97D-01 DXNew= 5.0454D-01 1.7907D+00
 Trust test= 1.01D+00 RLast= 5.97D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.00766   0.01553   0.02032   0.02500
     Eigenvalues ---    0.03102   0.03146   0.06878   0.07054   0.07263
     Eigenvalues ---    0.07339   0.07625   0.09780   0.10129   0.12402
     Eigenvalues ---    0.12983   0.15942   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16313   0.23523   0.25035   0.28527
     Eigenvalues ---    0.35843   0.36959   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37874   0.47681
     Eigenvalues ---    0.508581000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.67046161D-02 EMin= 2.36829264D-03
 Quartic linear search produced a step of  0.83348.
 Iteration  1 RMS(Cart)=  0.08377017 RMS(Int)=  0.02894624
 Iteration  2 RMS(Cart)=  0.03222059 RMS(Int)=  0.00535557
 Iteration  3 RMS(Cart)=  0.00142402 RMS(Int)=  0.00505019
 New curvilinear step failed, DQL= 4.27D-05 SP=-1.49D-01.
 ITry= 1 IFail=1 DXMaxC= 5.04D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08270123 RMS(Int)=  0.02477227
 Iteration  2 RMS(Cart)=  0.02748511 RMS(Int)=  0.00482484
 Iteration  3 RMS(Cart)=  0.00106442 RMS(Int)=  0.00461098
 New curvilinear step failed, DQL= 3.12D-05 SP=-1.33D-01.
 ITry= 2 IFail=1 DXMaxC= 4.82D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08173457 RMS(Int)=  0.02082600
 Iteration  2 RMS(Cart)=  0.02283647 RMS(Int)=  0.00434009
 Iteration  3 RMS(Cart)=  0.00076447 RMS(Int)=  0.00419580
 New curvilinear step failed, DQL= 2.20D-05 SP=-1.16D-01.
 ITry= 3 IFail=1 DXMaxC= 4.60D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08089864 RMS(Int)=  0.01710768
 Iteration  2 RMS(Cart)=  0.01834870 RMS(Int)=  0.00389722
 Iteration  3 RMS(Cart)=  0.00052085 RMS(Int)=  0.00380484
 New curvilinear step failed, DQL= 1.48D-05 SP=-9.98D-02.
 ITry= 4 IFail=1 DXMaxC= 4.37D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08033163 RMS(Int)=  0.01357547
 Iteration  2 RMS(Cart)=  0.01419831 RMS(Int)=  0.00349271
 Iteration  3 RMS(Cart)=  0.00032346 RMS(Int)=  0.00343833
 New curvilinear step failed, DQL= 9.85D-06 SP=-7.22D-02.
 ITry= 5 IFail=1 DXMaxC= 4.14D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08004033 RMS(Int)=  0.01041924
 Iteration  2 RMS(Cart)=  0.01085812 RMS(Int)=  0.00312400
 Iteration  3 RMS(Cart)=  0.00017352 RMS(Int)=  0.00309651
 New curvilinear step failed, DQL= 6.46D-06 SP=-1.78D-02.
 ITry= 6 IFail=1 DXMaxC= 3.91D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07997617 RMS(Int)=  0.00810902
 Iteration  2 RMS(Cart)=  0.00904944 RMS(Int)=  0.00278915
 Iteration  3 RMS(Cart)=  0.00007486 RMS(Int)=  0.00277965
 Iteration  4 RMS(Cart)=  0.00000071 RMS(Int)=  0.00277965
 ITry= 7 IFail=0 DXMaxC= 3.67D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.72204   0.00318   0.00000   0.00000   0.00000 -39.72204
    Y1       37.16146   0.00274   0.00000   0.00000   0.00000  37.16146
    Z1      103.29432  -0.00345   0.00000   0.00000   0.00000 103.29432
    X2      -38.34443  -0.00528   0.00000   0.00000   0.00000 -38.34443
    Y2       36.94604  -0.00523   0.00000   0.00000   0.00000  36.94604
    Z2      105.15192   0.00331   0.00000   0.00000   0.00000 105.15192
    X3      -39.59543   0.00037   0.00000   0.00000   0.00000 -39.59543
    Y3       35.60622   0.01035   0.00000   0.00000   0.00000  35.60622
    Z3      101.32523  -0.01600   0.00000   0.00000   0.00000 101.32523
    X4      -37.75673  -0.00428   0.00000   0.00000   0.00000 -37.75673
    Y4       33.56343  -0.01736   0.00000   0.00000   0.00000  33.56343
    Z4      101.25909  -0.00999   0.00000   0.00000   0.00000 101.25909
    X5      -35.03930   0.00080   0.00000   0.00000   0.00000 -35.03930
    Y5       34.49695  -0.00109   0.00000   0.00000   0.00000  34.49695
    Z5      101.22318  -0.00185   0.00000   0.00000   0.00000 101.22318
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77596   0.00049   0.00000   0.00000   0.00000  36.77596
    Z6      101.11358   0.01013   0.00000   0.00000   0.00000 101.11358
    X7      -33.23461  -0.00419   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74328  -0.01413   0.00000   0.00000   0.00000  32.74328
    Z7      101.30633  -0.01985   0.00000   0.00000   0.00000 101.30633
    R1        2.89531  -0.00036  -0.01239   0.00886  -0.01109   2.88422
    R2        1.94053  -0.00226   0.04234  -0.04491   0.02876   1.96929
    R3        2.07670   0.00306   0.04558  -0.02781   0.03586   2.11255
    R4        2.05783   0.00408   0.02986  -0.01000   0.02408   2.08191
    R5        1.94003  -0.00295   0.04193  -0.04782   0.02300   1.96303
    R6        2.81255  -0.00153   0.02888  -0.03316   0.01561   2.82817
    R7        2.06150   0.00273   0.03292  -0.01816   0.02565   2.08715
    R8        2.05879   0.00121   0.03066  -0.02265   0.02160   2.08039
    R9        2.07023   0.00192   0.04020  -0.02825   0.02889   2.09913
   R10        2.06926   0.00276   0.03939  -0.02390   0.02983   2.09909
   R11        2.05754   0.00224   0.02962  -0.01725   0.02271   2.08025
   R12        2.06307   0.00172   0.03423  -0.02369   0.02475   2.08782
    A1        2.12424  -0.00106   0.02040  -0.01122   0.01379   2.13803
    A2        2.01829  -0.00363  -0.02026   0.01131  -0.01393   2.00435
    A3        1.90525   0.00348   0.07087   0.06733   0.08394   1.98918
    A4        1.89049   0.00277   0.05857   0.06246   0.07084   1.96134
    A5        1.91946   0.01001   0.05769  -0.00254   0.05460   1.97406
    A6        1.86827  -0.00028   0.01503  -0.00559   0.01458   1.88285
    A7        1.87622   0.00808   0.02166   0.02032   0.02506   1.90128
    A8        1.83881   0.00168  -0.00952   0.02404  -0.00065   1.83816
    A9        1.98901  -0.00785  -0.08784  -0.03631  -0.10133   1.88768
   A10        1.93981   0.00490   0.10286   0.02933   0.10810   2.04791
   A11        2.05563  -0.00140  -0.05860   0.07494  -0.03445   2.02117
   A12        1.91125   0.00347   0.07906   0.01529   0.07767   1.98892
   A13        1.88753   0.00098  -0.01925   0.03148  -0.00671   1.88082
   A14        1.91684  -0.00214   0.00518  -0.02843  -0.00639   1.91045
   A15        1.95439  -0.00003   0.03647  -0.03574   0.02224   1.97662
   A16        1.90520   0.00067  -0.00453   0.01243   0.00036   1.90555
   A17        1.91392   0.00038   0.00274   0.00687   0.00553   1.91945
   A18        1.88561   0.00015  -0.02086   0.01412  -0.01534   1.87027
   A19        1.92445   0.00148   0.01151   0.00187   0.01152   1.93597
   A20        1.88746   0.00011  -0.01931   0.01784  -0.01132   1.87614
   A21        1.93092   0.00154   0.01691   0.00144   0.01713   1.94805
   A22        1.89824  -0.00167  -0.01033  -0.01195  -0.01508   1.88316
   A23        1.90491  -0.00101  -0.00477  -0.00132  -0.00568   1.89923
   A24        1.91755  -0.00050   0.00577  -0.00811   0.00265   1.92020
    D1        2.18982   0.01152   0.14321   0.15827   0.21182   2.40164
    D2        3.11911   0.00382  -0.01996   0.02170  -0.01371   3.10541
    D3       -0.95614   0.00859   0.12325   0.17997   0.19811  -0.75802
    D4       -1.58532  -0.00085  -0.00111   0.01156   0.00196  -1.58336
    D5        0.48814  -0.00196  -0.01857   0.00890  -0.01653   0.47161
    D6        2.58893  -0.00158  -0.01323   0.01104  -0.01020   2.57873
    D7        1.56059   0.00203   0.01841  -0.00994   0.01568   1.57628
    D8       -2.64914   0.00092   0.00095  -0.01261  -0.00281  -2.65195
    D9       -0.54834   0.00130   0.00629  -0.01047   0.00352  -0.54482
   D10        0.97702   0.00206   0.06456   0.02414   0.07399   1.05101
   D11       -3.13685  -0.00160   0.00230  -0.02576  -0.00830   3.13803
   D12        2.94851  -0.01180  -0.14881  -0.15969  -0.21549   2.73302
   D13       -1.23763  -0.00304  -0.08425  -0.13555  -0.14150  -1.37913
   D14        0.93169  -0.00669  -0.14651  -0.18545  -0.22380   0.70789
   D15       -2.18971  -0.00455  -0.08503  -0.01090  -0.08864  -2.27835
   D16        0.95583   0.00108  -0.08503  -0.01090  -0.08864   0.86719
   D17        1.96621  -0.00047   0.01229   0.00800   0.01719   1.98341
   D18       -1.17144   0.00516   0.01229   0.00800   0.01719  -1.15424
   D19       -0.92927   0.00591   0.13944   0.16515   0.20664  -0.72262
   D20        3.12912  -0.00254  -0.01623   0.04821   0.00089   3.13001
   D21        2.21637   0.01170   0.13944   0.16515   0.20664   2.42301
   D22       -0.00843   0.00325  -0.01623   0.04821   0.00089  -0.00753
   D23       -2.95639   0.00453   0.08863   0.04146   0.10552  -2.85088
   D24       -0.87886   0.00470   0.07458   0.05884   0.09839  -0.78047
   D25        1.21607   0.00343   0.07502   0.03421   0.08908   1.30515
   D26        1.08839  -0.00453  -0.07838  -0.07976  -0.11045   0.97794
   D27       -3.11726  -0.00437  -0.09243  -0.06238  -0.11757   3.04835
   D28       -1.02234  -0.00564  -0.09199  -0.08701  -0.12688  -1.14922
         Item               Value     Threshold  Converged?
 Maximum Force            0.010026     0.000450     NO 
 RMS     Force            0.003819     0.000300     NO 
 Maximum Displacement     0.366981     0.001800     NO 
 RMS     Displacement     0.082955     0.001200     NO 
 Predicted change in Energy=-1.163642D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.020000   19.665000   54.661000
      2          8           0      -20.291000   19.551000   55.644000
      3          7           0      -20.953000   18.842000   53.619000
      4          6           0      -19.980000   17.761000   53.584000
      5          6           0      -18.542000   18.255000   53.565000
      6          8           0      -18.298000   19.461000   53.507000
      7          7           0      -17.587000   17.327000   53.609000
      8          1           0      -20.102477   17.033177   54.423646
      9          1           0      -20.113271   17.216547   52.635554
     10          1           0      -21.882669   18.551105   53.248765
     11          1           0      -17.729092   16.526551   54.255664
     12          6           0      -16.180550   17.837350   53.573574
     13          1           0      -15.521239   16.990419   53.313038
     14          1           0      -16.092199   18.615743   52.800097
     15          1           0      -15.854300   18.290873   54.533668
     16          6           0      -22.055652   20.778765   54.532826
     17          1           0      -23.036680   20.457314   54.942844
     18          1           0      -21.701121   21.630965   55.132722
     19          1           0      -22.192980   21.087741   53.481008
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.229116   0.000000
     3  N    1.329504   2.245340   0.000000
     4  C    2.422136   2.746711   1.454825   0.000000
     5  C    3.054472   3.010126   2.482017   1.520605   0.000000
     6  O    2.963548   2.923511   2.728503   2.392708   1.231802
     7  N    4.284675   4.049570   3.691244   2.432166   1.332346
     8  H    2.797262   2.804324   2.154689   1.117914   2.159911
     9  H    3.304468   3.812086   2.077115   1.101698   2.100273
    10  H    1.994835   3.044725   1.042103   2.087294   3.368642
    11  H    4.565549   4.199779   4.019979   2.653598   2.031101
    12  C    5.286121   4.911115   4.877260   3.800231   2.398114
    13  H    6.261530   5.894114   5.746825   4.532965   3.284456
    14  H    5.370952   5.156784   4.934489   4.057103   2.591667
    15  H    5.346858   4.743950   5.209328   4.266618   2.857155
    16  C    1.526262   2.419940   2.408729   3.783584   4.433038
    17  H    2.184993   2.975194   2.950174   4.296494   5.191415
    18  H    2.133416   2.564391   3.260270   4.509703   4.882104
    19  H    2.189168   3.264603   2.569036   3.996886   4.621810
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.160807   2.660377   0.000000
     9  H    3.015327   2.709583   1.797502   0.000000
    10  H    3.707350   4.481180   2.617925   2.299530   0.000000
    11  H    3.081420   1.038790   2.432663   2.963977   4.729151
    12  C    2.669132   1.496601   4.092778   4.090424   5.755789
    13  H    3.721800   2.113824   4.714130   4.647244   6.550394
    14  H    2.465711   2.132982   4.606816   4.260732   5.808186
    15  H    2.897397   2.187763   4.431807   4.784960   6.169272
    16  C    4.112028   5.721624   4.225664   4.479049   2.577054
    17  H    5.050681   6.424719   4.539143   4.936849   2.799157
    18  H    4.351201   6.145879   4.919156   5.314527   3.614940
    19  H    4.221117   5.947655   4.658139   4.475056   2.566078
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.140426   0.000000
    13  H    2.445063   1.104474   0.000000
    14  H    3.027014   1.100894   1.797437   0.000000
    15  H    2.589394   1.110811   1.814400   1.779720   0.000000
    16  C    6.072665   6.639948   7.651013   6.576001   6.681794
    17  H    6.640301   7.466299   8.435489   7.497237   7.513153
    18  H    6.526966   6.877438   7.939576   6.781792   6.760207
    19  H    6.428907   6.835416   7.831245   6.617699   7.007811
                   16         17         18         19
    16  C    0.000000
    17  H    1.110793   0.000000
    18  H    1.100823   1.788079   0.000000
    19  H    1.104828   1.801731   1.806979   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.898295   -0.144020    0.218074
      2          8           0        1.405303   -0.816100    1.121398
      3          7           0        1.270760    0.892419   -0.329260
      4          6           0       -0.063283    1.272701    0.109179
      5          6           0       -1.110034    0.207528   -0.177110
      6          8           0       -0.805864   -0.816107   -0.791102
      7          7           0       -2.345401    0.445553    0.261476
      8          1           0       -0.108325    1.543574    1.192845
      9          1           0       -0.374431    2.151683   -0.477605
     10          1           0        1.883816    1.718327   -0.496643
     11          1           0       -2.443574    0.862230    1.207957
     12          6           0       -3.360603   -0.610212   -0.045995
     13          1           0       -4.361963   -0.165660    0.093703
     14          1           0       -3.250283   -0.931221   -1.093254
     15          1           0       -3.256130   -1.516760    0.587374
     16          6           0        3.269120   -0.451500   -0.378389
     17          1           0        4.069132    0.097878    0.162004
     18          1           0        3.452126   -1.529267   -0.249006
     19          1           0        3.315638   -0.185908   -1.449810
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1702475      0.8479318      0.7991227
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.7973768507 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2110 LenP2D=   10393.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.00D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999963    0.008560    0.000826   -0.000481 Ang=   0.99 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277844.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.436201235     A.U. after   14 cycles
            NFock= 14  Conv=0.28D-08     -V/T= 2.0049
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2110 LenP2D=   10393.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1          -0.000123688    0.006020611   -0.005897921
      9        1          -0.003359565   -0.001158814    0.003739221
     10        1           0.019101520    0.013896176   -0.005492534
     11        1          -0.000387513    0.007561048   -0.018672068
     12        6           0.004709518   -0.008024393   -0.002153769
     13        1          -0.002097732    0.005021070    0.002444908
     14        1          -0.002492637   -0.005149014    0.003973676
     15        1          -0.004831046   -0.003990741   -0.005837499
     16        6          -0.007242943    0.003429012    0.001951802
     17        1           0.006274865    0.002331003   -0.002253370
     18        1          -0.003056939   -0.003095898   -0.003464413
     19        1           0.000871046   -0.001158922    0.006564288
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019101520 RMS     0.005188478

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.019136317 RMS     0.006100813
 Search for a local minimum.
 Step number   3 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -1.26D-02 DEPred=-1.16D-02 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 6.59D-01 DXNew= 8.4853D-01 1.9770D+00
 Trust test= 1.08D+00 RLast= 6.59D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.00764   0.01515   0.01581   0.02314
     Eigenvalues ---    0.02575   0.02879   0.06863   0.06883   0.07131
     Eigenvalues ---    0.07365   0.07672   0.09899   0.10589   0.13254
     Eigenvalues ---    0.13697   0.15954   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16009   0.16277   0.23692   0.25115   0.28550
     Eigenvalues ---    0.35857   0.36921   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37234   0.37925   0.47700
     Eigenvalues ---    0.516331000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.31029629D-02 EMin= 2.36830748D-03
 Quartic linear search produced a step of  0.53032.
 Iteration  1 RMS(Cart)=  0.08175931 RMS(Int)=  0.01378343
 Iteration  2 RMS(Cart)=  0.01569194 RMS(Int)=  0.00397420
 Iteration  3 RMS(Cart)=  0.00032255 RMS(Int)=  0.00392934
 New curvilinear step failed, DQL= 1.47D-05 SP=-2.17D-03.
 ITry= 1 IFail=1 DXMaxC= 3.84D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07802898 RMS(Int)=  0.01078836
 Iteration  2 RMS(Cart)=  0.01214950 RMS(Int)=  0.00365270
 Iteration  3 RMS(Cart)=  0.00019831 RMS(Int)=  0.00362996
 Iteration  4 RMS(Cart)=  0.00000180 RMS(Int)=  0.00362996
 New curvilinear step failed, DQL= 4.67D-08 SP=-5.47D-02.
 ITry= 2 IFail=1 DXMaxC= 3.50D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07440722 RMS(Int)=  0.00833995
 Iteration  2 RMS(Cart)=  0.00903978 RMS(Int)=  0.00335623
 Iteration  3 RMS(Cart)=  0.00010413 RMS(Int)=  0.00334671
 Iteration  4 RMS(Cart)=  0.00000097 RMS(Int)=  0.00334670
 ITry= 3 IFail=0 DXMaxC= 3.29D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.72204   0.00460   0.00000   0.00000   0.00000 -39.72204
    Y1       37.16146   0.00540   0.00000   0.00000   0.00000  37.16146
    Z1      103.29432   0.00090   0.00000   0.00000   0.00000 103.29432
    X2      -38.34443  -0.00334   0.00000   0.00000   0.00000 -38.34443
    Y2       36.94604  -0.00373   0.00000   0.00000   0.00000  36.94604
    Z2      105.15192   0.00204   0.00000   0.00000   0.00000 105.15192
    X3      -39.59543   0.01359   0.00000   0.00000   0.00000 -39.59543
    Y3       35.60622   0.01272   0.00000   0.00000   0.00000  35.60622
    Z3      101.32523  -0.00493   0.00000   0.00000   0.00000 101.32523
    X4      -37.75673  -0.00291   0.00000   0.00000   0.00000 -37.75673
    Y4       33.56343   0.00724   0.00000   0.00000   0.00000  33.56343
    Z4      101.25909  -0.00737   0.00000   0.00000   0.00000 101.25909
    X5      -35.03930   0.00695   0.00000   0.00000   0.00000 -35.03930
    Y5       34.49695   0.00486   0.00000   0.00000   0.00000  34.49695
    Z5      101.22318  -0.00352   0.00000   0.00000   0.00000 101.22318
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77596   0.00033   0.00000   0.00000   0.00000  36.77596
    Z6      101.11358   0.00691   0.00000   0.00000   0.00000 101.11358
    X7      -33.23461  -0.01152   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74328  -0.01114   0.00000   0.00000   0.00000  32.74328
    Z7      101.30633  -0.01914   0.00000   0.00000   0.00000 101.30633
    R1        2.88422   0.00300  -0.00588   0.01318   0.00193   2.88615
    R2        1.96929  -0.01897   0.01525  -0.04579  -0.01563   1.95366
    R3        2.11255  -0.00834   0.01902  -0.02938  -0.00355   2.10900
    R4        2.08191  -0.00224   0.01277  -0.01082   0.00188   2.08379
    R5        1.96303  -0.01740   0.01220  -0.04012  -0.01968   1.94334
    R6        2.82817  -0.00853   0.00828  -0.02552  -0.01213   2.81603
    R7        2.08715  -0.00568   0.01360  -0.02066  -0.00292   2.08423
    R8        2.08039  -0.00663   0.01145  -0.02187  -0.00605   2.07434
    R9        2.09913  -0.00809   0.01532  -0.02710  -0.00635   2.09277
   R10        2.09909  -0.00705   0.01582  -0.02483  -0.00404   2.09505
   R11        2.08025  -0.00527   0.01205  -0.01882  -0.00301   2.07725
   R12        2.08782  -0.00668   0.01313  -0.02247  -0.00485   2.08297
    A1        2.13803  -0.00154   0.00731  -0.01177  -0.00449   2.13355
    A2        2.00435   0.00305  -0.00739   0.01210   0.00458   2.00893
    A3        1.98918  -0.00144   0.04451   0.04086   0.06154   2.05072
    A4        1.96134  -0.00064   0.03757   0.03882   0.05424   2.01558
    A5        1.97406   0.00159   0.02896  -0.02433   0.00860   1.98266
    A6        1.88285  -0.00213   0.00773  -0.01136   0.00030   1.88315
    A7        1.90128   0.00556   0.01329   0.00752   0.01659   1.91786
    A8        1.83816   0.00004  -0.00035   0.02088   0.01553   1.85369
    A9        1.88768  -0.00134  -0.05374   0.01089  -0.04377   1.84391
   A10        2.04791  -0.00518   0.05733  -0.00860   0.03953   2.08744
   A11        2.02117   0.01476  -0.01827   0.09309   0.04590   2.06708
   A12        1.98892  -0.00400   0.04119   0.00030   0.02993   2.01885
   A13        1.88082   0.00353  -0.00356   0.02328   0.01501   1.89583
   A14        1.91045  -0.00262  -0.00339  -0.01149  -0.01277   1.89768
   A15        1.97662  -0.00439   0.01179  -0.03173  -0.01347   1.96316
   A16        1.90555   0.00064   0.00019   0.00783   0.00646   1.91202
   A17        1.91945   0.00022   0.00293  -0.00109   0.00208   1.92153
   A18        1.87027   0.00267  -0.00814   0.01385   0.00281   1.87308
   A19        1.93597  -0.00020   0.00611  -0.00458   0.00203   1.93800
   A20        1.87614   0.00240  -0.00600   0.01612   0.00768   1.88382
   A21        1.94805   0.00032   0.00908  -0.00131   0.00755   1.95561
   A22        1.88316  -0.00107  -0.00800  -0.00217  -0.00972   1.87344
   A23        1.89923  -0.00008  -0.00301   0.00105  -0.00228   1.89695
   A24        1.92020  -0.00143   0.00140  -0.00922  -0.00599   1.91421
    D1        2.40164   0.00788   0.11233   0.12680   0.21767   2.61931
    D2        3.10541   0.00439  -0.00727   0.01968   0.00681   3.11222
    D3       -0.75802   0.00610   0.10506   0.14648   0.22449  -0.53354
    D4       -1.58336  -0.00088   0.00104   0.00926   0.00745  -1.57591
    D5        0.47161  -0.00086  -0.00877   0.01373   0.00144   0.47304
    D6        2.57873  -0.00086  -0.00541   0.01203   0.00368   2.58241
    D7        1.57628   0.00089   0.00832  -0.01053   0.00062   1.57689
    D8       -2.65195   0.00092  -0.00149  -0.00606  -0.00540  -2.65734
    D9       -0.54482   0.00092   0.00187  -0.00776  -0.00316  -0.54798
   D10        1.05101  -0.00127   0.03924  -0.00945   0.02977   1.08078
   D11        3.13803  -0.00339  -0.00440  -0.01843  -0.01927   3.11876
   D12        2.73302  -0.00826  -0.11428  -0.12605  -0.21684   2.51618
   D13       -1.37913  -0.00261  -0.07504  -0.13550  -0.18707  -1.56620
   D14        0.70789  -0.00474  -0.11868  -0.14448  -0.23612   0.47178
   D15       -2.27835  -0.00087  -0.04701   0.02613  -0.02477  -2.30312
   D16        0.86719   0.00270  -0.04701   0.02612  -0.02477   0.84241
   D17        1.98341  -0.00195   0.00912  -0.00073   0.01014   1.99355
   D18       -1.15424   0.00162   0.00912  -0.00074   0.01014  -1.14410
   D19       -0.72262   0.00471   0.10959   0.13496   0.21844  -0.50418
   D20        3.13001  -0.00133   0.00047   0.01998   0.01437  -3.13880
   D21        2.42301   0.00842   0.10959   0.13496   0.21844   2.64146
   D22       -0.00753   0.00237   0.00047   0.01998   0.01437   0.00684
   D23       -2.85088   0.00163   0.05596   0.02511   0.07653  -2.77435
   D24       -0.78047   0.00298   0.05218   0.04152   0.08571  -0.69476
   D25        1.30515   0.00169   0.04724   0.03051   0.07212   1.37727
   D26        0.97794  -0.00338  -0.05857  -0.08068  -0.12322   0.85472
   D27        3.04835  -0.00204  -0.06235  -0.06427  -0.11404   2.93431
   D28       -1.14922  -0.00332  -0.06729  -0.07528  -0.12763  -1.27685
         Item               Value     Threshold  Converged?
 Maximum Force            0.018968     0.000450     NO 
 RMS     Force            0.005184     0.000300     NO 
 Maximum Displacement     0.329454     0.001800     NO 
 RMS     Displacement     0.076930     0.001200     NO 
 Predicted change in Energy=-8.716150D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.020000   19.665000   54.661000
      2          8           0      -20.291000   19.551000   55.644000
      3          7           0      -20.953000   18.842000   53.619000
      4          6           0      -19.980000   17.761000   53.584000
      5          6           0      -18.542000   18.255000   53.565000
      6          8           0      -18.298000   19.461000   53.507000
      7          7           0      -17.587000   17.327000   53.609000
      8          1           0      -20.113648   17.012978   54.401397
      9          1           0      -20.126422   17.203612   52.643887
     10          1           0      -21.822957   18.674852   53.086040
     11          1           0      -17.769779   16.431985   54.081325
     12          6           0      -16.164674   17.771354   53.595867
     13          1           0      -15.535942   16.930069   53.259138
     14          1           0      -16.063663   18.609319   52.894051
     15          1           0      -15.823439   18.128491   54.587055
     16          6           0      -22.060982   20.776322   54.543044
     17          1           0      -23.036879   20.453244   54.958206
     18          1           0      -21.715317   21.629120   55.144343
     19          1           0      -22.209649   21.094818   53.498326
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.229116   0.000000
     3  N    1.329504   2.245340   0.000000
     4  C    2.422136   2.746711   1.454825   0.000000
     5  C    3.054472   3.010126   2.482017   1.520605   0.000000
     6  O    2.963548   2.923511   2.728503   2.392708   1.231802
     7  N    4.284675   4.049570   3.691244   2.432166   1.332346
     8  H    2.814621   2.831444   2.159162   1.116036   2.170773
     9  H    3.305398   3.812872   2.078074   1.102694   2.112879
    10  H    2.026236   3.107682   1.033833   2.116502   3.342209
    11  H    4.620860   4.304273   4.019305   2.626536   2.046045
    12  C    5.319267   4.938477   4.906617   3.815359   2.426221
    13  H    6.286490   5.930213   5.755823   4.532729   3.299300
    14  H    5.366735   5.130240   4.948263   4.066125   2.591885
    15  H    5.419463   4.806222   5.268645   4.291639   2.907090
    16  C    1.527283   2.417924   2.413106   3.787139   4.438116
    17  H    2.185740   2.970557   2.955018   4.298968   5.193961
    18  H    2.138891   2.568447   3.267390   4.517560   4.893767
    19  H    2.193503   3.266268   2.582425   4.011610   4.639037
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.176372   2.666543   0.000000
     9  H    3.030494   2.719436   1.767864   0.000000
    10  H    3.636009   4.475883   2.722817   2.288729   0.000000
    11  H    3.127907   1.028373   2.435923   2.866253   4.738070
    12  C    2.722845   1.490180   4.101026   4.113885   5.752600
    13  H    3.754466   2.118206   4.718795   4.639598   6.526929
    14  H    2.468467   2.115668   4.606818   4.306345   5.762866
    15  H    3.010905   2.170052   4.436748   4.811129   6.208525
    16  C    4.118676   5.725974   4.239685   4.484816   2.568208
    17  H    5.054455   6.426114   4.548708   4.938313   2.853294
    18  H    4.365741   6.156989   4.942275   5.325598   3.602208
    19  H    4.239155   5.964695   4.676556   4.495707   2.485104
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.146145   0.000000
    13  H    2.431894   1.102928   0.000000
    14  H    3.010188   1.097695   1.797681   0.000000
    15  H    2.630995   1.107448   1.811693   1.776279   0.000000
    16  C    6.123796   6.685315   7.682332   6.586571   6.776422
    17  H    6.684444   7.501713   8.459530   7.502435   7.587881
    18  H    6.611165   6.934680   7.988727   6.791481   6.875987
    19  H    6.464855   6.899033   7.870242   6.657026   7.125174
                   16         17         18         19
    16  C    0.000000
    17  H    1.108653   0.000000
    18  H    1.099232   1.778724   0.000000
    19  H    1.102260   1.796434   1.799783   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.902988   -0.145658    0.220059
      2          8           0        1.409229   -0.842347    1.104113
      3          7           0        1.272473    0.900498   -0.304907
      4          6           0       -0.065810    1.262708    0.135907
      5          6           0       -1.105233    0.199250   -0.181738
      6          8           0       -0.792374   -0.807358   -0.819072
      7          7           0       -2.344059    0.419777    0.256239
      8          1           0       -0.121359    1.537106    1.216258
      9          1           0       -0.371520    2.166669   -0.416658
     10          1           0        1.852721    1.681938   -0.653437
     11          1           0       -2.490185    0.980106    1.106080
     12          6           0       -3.390760   -0.601032   -0.031860
     13          1           0       -4.381029   -0.121608    0.045400
     14          1           0       -3.243861   -0.978226   -1.052193
     15          1           0       -3.334344   -1.470107    0.652222
     16          6           0        3.284016   -0.431042   -0.366382
     17          1           0        4.074097    0.105717    0.196446
     18          1           0        3.480605   -1.507422   -0.261169
     19          1           0        3.349934   -0.143808   -1.428516
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1913898      0.8416149      0.7936106
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.1932076222 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2109 LenP2D=   10369.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.06D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.003367    0.000708   -0.000245 Ang=  -0.40 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277680.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.446145330     A.U. after   13 cycles
            NFock= 13  Conv=0.83D-08     -V/T= 2.0049
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2109 LenP2D=   10369.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1           0.000303346    0.008699758   -0.002399332
      9        1          -0.002027656    0.001242978    0.001797038
     10        1           0.017170388    0.009283991    0.000874003
     11        1          -0.000482306    0.007276602   -0.010952822
     12        6          -0.000257329   -0.004816095   -0.001100984
     13        1          -0.002095579    0.004020117    0.002392557
     14        1          -0.001144474   -0.003443496    0.002097278
     15        1          -0.003050280   -0.002837199   -0.004553187
     16        6          -0.007030301    0.003354862    0.002170139
     17        1           0.005383081    0.001057098   -0.002121770
     18        1          -0.001488556   -0.002682066   -0.003090351
     19        1           0.000739102   -0.000758552    0.004345416
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.017170388 RMS     0.003953007

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.016400240 RMS     0.004484962
 Search for a local minimum.
 Step number   4 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -9.94D-03 DEPred=-8.72D-03 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 6.42D-01 DXNew= 1.4270D+00 1.9274D+00
 Trust test= 1.14D+00 RLast= 6.42D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.00769   0.00969   0.01477   0.02027
     Eigenvalues ---    0.02439   0.02852   0.06802   0.07044   0.07253
     Eigenvalues ---    0.07312   0.07671   0.09991   0.10789   0.14339
     Eigenvalues ---    0.14761   0.15958   0.16000   0.16000   0.16003
     Eigenvalues ---    0.16028   0.16308   0.23548   0.25139   0.28554
     Eigenvalues ---    0.35788   0.36369   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37231   0.37248   0.37488   0.47793
     Eigenvalues ---    0.490181000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.32657619D-03 EMin= 2.36750471D-03
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.08532705 RMS(Int)=  0.08497748
 Iteration  2 RMS(Cart)=  0.07399919 RMS(Int)=  0.02780118
 Iteration  3 RMS(Cart)=  0.01893174 RMS(Int)=  0.01457287
 Iteration  4 RMS(Cart)=  0.00111580 RMS(Int)=  0.01444417
 Iteration  5 RMS(Cart)=  0.00002204 RMS(Int)=  0.01444334
 New curvilinear step failed, DQL= 6.30D-06 SP=-6.34D-02.
 ITry= 1 IFail=1 DXMaxC= 7.57D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08479826 RMS(Int)=  0.08311558
 Iteration  2 RMS(Cart)=  0.07342183 RMS(Int)=  0.02620750
 Iteration  3 RMS(Cart)=  0.01748489 RMS(Int)=  0.01441527
 Iteration  4 RMS(Cart)=  0.00101217 RMS(Int)=  0.01430736
 Iteration  5 RMS(Cart)=  0.00002121 RMS(Int)=  0.01430658
 New curvilinear step failed, DQL= 5.87D-06 SP=-6.44D-02.
 ITry= 2 IFail=1 DXMaxC= 7.51D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08444471 RMS(Int)=  0.08126054
 Iteration  2 RMS(Cart)=  0.07285635 RMS(Int)=  0.02465583
 Iteration  3 RMS(Cart)=  0.01607489 RMS(Int)=  0.01426324
 Iteration  4 RMS(Cart)=  0.00091681 RMS(Int)=  0.01417385
 Iteration  5 RMS(Cart)=  0.00002051 RMS(Int)=  0.01417312
 New curvilinear step failed, DQL= 5.52D-06 SP=-6.18D-02.
 ITry= 3 IFail=1 DXMaxC= 7.45D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08426990 RMS(Int)=  0.07941369
 Iteration  2 RMS(Cart)=  0.07230245 RMS(Int)=  0.02315574
 Iteration  3 RMS(Cart)=  0.01471435 RMS(Int)=  0.01411657
 Iteration  4 RMS(Cart)=  0.00083000 RMS(Int)=  0.01404363
 Iteration  5 RMS(Cart)=  0.00001997 RMS(Int)=  0.01404295
 New curvilinear step failed, DQL= 5.18D-06 SP=-6.16D-02.
 ITry= 4 IFail=1 DXMaxC= 7.39D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08427635 RMS(Int)=  0.07757672
 Iteration  2 RMS(Cart)=  0.07175976 RMS(Int)=  0.02171897
 Iteration  3 RMS(Cart)=  0.01338242 RMS(Int)=  0.01397433
 Iteration  4 RMS(Cart)=  0.00073248 RMS(Int)=  0.01391661
 Iteration  5 RMS(Cart)=  0.00001810 RMS(Int)=  0.01391603
 New curvilinear step failed, DQL= 4.57D-06 SP=-6.03D-02.
 ITry= 5 IFail=1 DXMaxC= 7.33D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08446530 RMS(Int)=  0.07575130
 Iteration  2 RMS(Cart)=  0.07065442 RMS(Int)=  0.02036446
 Iteration  3 RMS(Cart)=  0.01215364 RMS(Int)=  0.01383671
 Iteration  4 RMS(Cart)=  0.00063032 RMS(Int)=  0.01379284
 Iteration  5 RMS(Cart)=  0.00001544 RMS(Int)=  0.01379237
 New curvilinear step failed, DQL= 3.85D-06 SP=-5.58D-02.
 ITry= 6 IFail=1 DXMaxC= 7.27D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08483679 RMS(Int)=  0.07393929
 Iteration  2 RMS(Cart)=  0.06948778 RMS(Int)=  0.01909613
 Iteration  3 RMS(Cart)=  0.01099150 RMS(Int)=  0.01370449
 Iteration  4 RMS(Cart)=  0.00053460 RMS(Int)=  0.01367234
 Iteration  5 RMS(Cart)=  0.00001290 RMS(Int)=  0.01367196
 New curvilinear step failed, DQL= 3.14D-06 SP=-5.77D-02.
 ITry= 7 IFail=1 DXMaxC= 7.22D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08538970 RMS(Int)=  0.07214256
 Iteration  2 RMS(Cart)=  0.06834571 RMS(Int)=  0.01793084
 Iteration  3 RMS(Cart)=  0.00990720 RMS(Int)=  0.01357762
 Iteration  4 RMS(Cart)=  0.00044497 RMS(Int)=  0.01355515
 Iteration  5 RMS(Cart)=  0.00001051 RMS(Int)=  0.01355486
 New curvilinear step failed, DQL= 2.53D-06 SP=-5.15D-02.
 ITry= 8 IFail=1 DXMaxC= 7.16D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08612177 RMS(Int)=  0.07036312
 Iteration  2 RMS(Cart)=  0.06722945 RMS(Int)=  0.01688955
 Iteration  3 RMS(Cart)=  0.00892854 RMS(Int)=  0.01345600
 Iteration  4 RMS(Cart)=  0.00036115 RMS(Int)=  0.01344131
 Iteration  5 RMS(Cart)=  0.00000826 RMS(Int)=  0.01344111
 New curvilinear step failed, DQL= 1.96D-06 SP=-4.69D-02.
 ITry= 9 IFail=1 DXMaxC= 7.10D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08702968 RMS(Int)=  0.06860305
 Iteration  2 RMS(Cart)=  0.06614029 RMS(Int)=  0.01599572
 Iteration  3 RMS(Cart)=  0.00809269 RMS(Int)=  0.01333957
 Iteration  4 RMS(Cart)=  0.00028273 RMS(Int)=  0.01333091
 Iteration  5 RMS(Cart)=  0.00000613 RMS(Int)=  0.01333077
 New curvilinear step failed, DQL= 1.44D-06 SP=-3.64D-02.
 ITry=10 IFail=1 DXMaxC= 7.04D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03363118 RMS(Int)=  0.12535541 XScale=  4.96339540
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03354684 RMS(Int)=  0.09389159 XScale=  2.47432780
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03333121 RMS(Int)=  0.06323173 XScale=  1.64870262
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03317926 RMS(Int)=  0.03440811 XScale=  1.23291530
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03443945 RMS(Int)=  0.01796421 XScale=  0.96937447
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00688789 RMS(Int)=  0.02849288 XScale=  1.17019291
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00695993 RMS(Int)=  0.02289985 XScale=  1.11309694
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00709748 RMS(Int)=  0.01798085 XScale=  1.06111353
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00741098 RMS(Int)=  0.01451122 XScale=  1.01443240
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00852688 RMS(Int)=  0.01363858 XScale=  0.97661226
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00170538 RMS(Int)=  0.01395884 XScale=  1.00685170
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00175509 RMS(Int)=  0.01351972 XScale=  1.00009965
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00182821 RMS(Int)=  0.01319014 XScale=  0.99457323
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00109692 RMS(Int)=  0.01329789 XScale=  0.99679188
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00021938 RMS(Int)=  0.01346971 XScale=  0.99944007
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00022029 RMS(Int)=  0.01342129 XScale=  0.99880174
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00021148 RMS(Int)=  0.01342317 XScale=  0.99882729
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00004230 RMS(Int)=  0.01346020 XScale=  0.99931760
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00004233 RMS(Int)=  0.01345074 XScale=  0.99919592
 RedQX1 iteration     7 Try  3 RMS(Cart)=  0.00004236 RMS(Int)=  0.01344135 XScale=  0.99907505
 RedQX1 iteration     7 Try  4 RMS(Cart)=  0.00004240 RMS(Int)=  0.01343201 XScale=  0.99895501
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00004138 RMS(Int)=  0.01343223 XScale=  0.99895789
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000828 RMS(Int)=  0.01343951 XScale=  0.99905162
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00000828 RMS(Int)=  0.01343769 XScale=  0.99902823
 RedQX1 iteration     9 Try  3 RMS(Cart)=  0.00000828 RMS(Int)=  0.01343586 XScale=  0.99900486
 RedQX1 iteration     9 Try  4 RMS(Cart)=  0.00000828 RMS(Int)=  0.01343403 XScale=  0.99898152
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000824 RMS(Int)=  0.01343404 XScale=  0.99898163
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000165 RMS(Int)=  0.01343550 XScale=  0.99900021
 RedQX1 iteration    11 Try  2 RMS(Cart)=  0.00000165 RMS(Int)=  0.01343513 XScale=  0.99899557
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000165 RMS(Int)=  0.01343513 XScale=  0.99899557
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000033 RMS(Int)=  0.01343542 XScale=  0.99899929
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000007 RMS(Int)=  0.01343548 XScale=  0.99900003
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00145661 RMS(Int)=  0.00299487 XScale=  5.99469979
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00145379 RMS(Int)=  0.00261046 XScale=  3.00719308
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00145057 RMS(Int)=  0.00230151 XScale=  2.01209831
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00144687 RMS(Int)=  0.00209943 XScale=  1.51524012
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00144393 RMS(Int)=  0.00203938 XScale=  1.21771004
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00012470 RMS(Int)=  0.00204658 XScale=  1.22226699
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00001078 RMS(Int)=  0.00204593 XScale=  1.22307930
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00001111 RMS(Int)=  0.00204520 XScale=  1.22389224
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00001159 RMS(Int)=  0.00204435 XScale=  1.22469527
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00001240 RMS(Int)=  0.00204331 XScale=  1.22546002
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00001445 RMS(Int)=  0.00204191 XScale=  1.22607302
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000599 RMS(Int)=  0.00204159 XScale=  1.22577654
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000059 RMS(Int)=  0.00204164 XScale=  1.22574326
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00000060 RMS(Int)=  0.00204169 XScale=  1.22571181
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00000063 RMS(Int)=  0.00204175 XScale=  1.22568346
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00000066 RMS(Int)=  0.00204181 XScale=  1.22566113
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00000076 RMS(Int)=  0.00204189 XScale=  1.22565473
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00000033 RMS(Int)=  0.00204189 XScale=  1.22567778
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000003 RMS(Int)=  0.00204188 XScale=  1.22567873
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.72204   0.00324   0.00000   0.00000   0.00663 -39.71541
    Y1       37.16146   0.00299   0.00000   0.00000  -0.00138  37.16008
    Z1      103.29432  -0.00002   0.00000   0.00000  -0.00029 103.29403
    X2      -38.34443  -0.00212   0.00000   0.00000  -0.00187 -38.34631
    Y2       36.94604  -0.00178   0.00000   0.00000   0.00032  36.94636
    Z2      105.15192   0.00136   0.00000   0.00000   0.00143 105.15335
    X3      -39.59543   0.01307   0.00000   0.00000  -0.00714 -39.60257
    Y3       35.60622   0.00855   0.00000   0.00000  -0.00097  35.60525
    Z3      101.32523   0.00016   0.00000   0.00000  -0.00485 101.32037
    X4      -37.75673  -0.00151   0.00000   0.00000   0.00224 -37.75449
    Y4       33.56343   0.01138   0.00000   0.00000   0.00245  33.56587
    Z4      101.25909  -0.00312   0.00000   0.00000   0.00383 101.26292
    X5      -35.03930   0.00430   0.00000   0.00000   0.00014 -35.03916
    Y5       34.49695   0.00288   0.00000   0.00000  -0.00038  34.49657
    Z5      101.22318  -0.00168   0.00000   0.00000   0.00075 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77596   0.00020   0.00000   0.00000   0.00004  36.77600
    Z6      101.11358   0.00410   0.00000   0.00000   0.00077 101.11434
    X7      -33.23461  -0.01096   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74328  -0.00381   0.00000   0.00000  -0.00007  32.74321
    Z7      101.30633  -0.01135   0.00000   0.00000  -0.00164 101.30469
    R1        2.88615   0.00224   0.00386   0.00233   0.00621   2.89236
    R2        1.95366  -0.01640  -0.03126  -0.02363  -0.02668   1.92698
    R3        2.10900  -0.00762  -0.00710  -0.01647  -0.02247   2.08653
    R4        2.08379  -0.00189   0.00376  -0.00315   0.00127   2.08506
    R5        1.94334  -0.01128  -0.03937   0.00068  -0.01245   1.93089
    R6        2.81603  -0.00835  -0.02427  -0.02243  -0.04495   2.77108
    R7        2.08423  -0.00499  -0.00584  -0.00958  -0.01110   2.07313
    R8        2.07434  -0.00407  -0.01209   0.00230  -0.00232   2.07203
    R9        2.09277  -0.00593  -0.01271  -0.00462  -0.00963   2.08314
   R10        2.09505  -0.00584  -0.00809  -0.00920  -0.01658   2.07847
   R11        2.07725  -0.00424  -0.00601  -0.00586  -0.01158   2.06566
   R12        2.08297  -0.00444  -0.00971  -0.00024  -0.00936   2.07361
    A1        2.13355   0.00018  -0.00897   0.00724  -0.00567   2.12787
    A2        2.00893   0.00197   0.00915  -0.00704  -0.00190   2.00703
    A3        2.05072  -0.00247   0.12308   0.01072   0.06468   2.11541
    A4        2.01558  -0.00137   0.10848   0.01209   0.05261   2.06818
    A5        1.98266  -0.00172   0.01720  -0.05986  -0.04135   1.94131
    A6        1.88315  -0.00192   0.00059   0.00577   0.00197   1.88511
    A7        1.91786   0.00273   0.03317  -0.03118   0.00040   1.91827
    A8        1.85369  -0.00087   0.03106   0.01765   0.04533   1.89902
    A9        1.84391   0.00159  -0.08754   0.08021  -0.00686   1.83704
   A10        2.08744  -0.00437   0.07905  -0.01190   0.02234   2.10978
   A11        2.06708   0.00807   0.09181  -0.01700   0.03998   2.10706
   A12        2.01885  -0.00184   0.05985   0.02085   0.04302   2.06186
   A13        1.89583   0.00174   0.03002  -0.01458   0.01279   1.90862
   A14        1.89768  -0.00086  -0.02553   0.01868  -0.00664   1.89104
   A15        1.96316  -0.00256  -0.02693   0.00666  -0.02057   1.94259
   A16        1.91202   0.00023   0.01292  -0.00420   0.00905   1.92107
   A17        1.92153  -0.00013   0.00415  -0.01162  -0.00527   1.91626
   A18        1.87308   0.00160   0.00562   0.00554   0.01093   1.88401
   A19        1.93800  -0.00111   0.00406  -0.01542  -0.01113   1.92687
   A20        1.88382   0.00100   0.01536  -0.00989   0.00521   1.88903
   A21        1.95561   0.00035   0.01511   0.00120   0.01597   1.97157
   A22        1.87344   0.00031  -0.01945   0.02154   0.00207   1.87551
   A23        1.89695   0.00033  -0.00456   0.00558   0.00105   1.89800
   A24        1.91421  -0.00090  -0.01198  -0.00211  -0.01390   1.90031
    D1        2.61931   0.00486   0.43534   0.05304   0.49712   3.11643
    D2        3.11222   0.00307   0.01363   0.01939   0.02492   3.13714
    D3       -0.53354   0.00395   0.44897   0.07243   0.53015  -0.00338
    D4       -1.57591  -0.00055   0.01490   0.02672   0.04106  -1.53485
    D5        0.47304  -0.00020   0.00287   0.03816   0.04039   0.51343
    D6        2.58241  -0.00043   0.00735   0.02970   0.03653   2.61894
    D7        1.57689   0.00036   0.00123   0.00747   0.00835   1.58525
    D8       -2.65734   0.00072  -0.01079   0.01890   0.00769  -2.64966
    D9       -0.54798   0.00049  -0.00632   0.01045   0.00383  -0.54415
   D10        1.08078  -0.00228   0.05954  -0.09359  -0.02831   1.05247
   D11        3.11876  -0.00257  -0.03854  -0.02547  -0.05864   3.06012
   D12        2.51618  -0.00527  -0.43369  -0.05175  -0.49408   2.02210
   D13       -1.56620  -0.00279  -0.37414  -0.14534  -0.52396  -2.09016
   D14        0.47178  -0.00308  -0.47223  -0.07722  -0.55429  -0.08251
   D15       -2.30312   0.00085  -0.04955   0.10616   0.05623  -2.24689
   D16        0.84241   0.00284  -0.04955   0.10616   0.05605   0.89846
   D17        1.99355  -0.00185   0.02029   0.01830   0.03966   2.03321
   D18       -1.14410   0.00014   0.02029   0.01830   0.03948  -1.10462
   D19       -0.50418   0.00322   0.43688   0.03941   0.47895  -0.02523
   D20       -3.13880  -0.00029   0.02875   0.05069   0.07547  -3.06333
   D21        2.64146   0.00529   0.43688   0.03940   0.47876   3.12022
   D22        0.00684   0.00178   0.02875   0.05069   0.07528   0.08212
   D23       -2.77435   0.00057   0.15306  -0.00883   0.14562  -2.62873
   D24       -0.69476   0.00136   0.17142  -0.01154   0.16008  -0.53467
   D25        1.37727   0.00121   0.14424   0.01171   0.15695   1.53421
   D26        0.85472  -0.00193  -0.24644   0.01084  -0.24114   0.61358
   D27        2.93431  -0.00114  -0.22807   0.00813  -0.22668   2.70764
   D28       -1.27685  -0.00129  -0.25525   0.03138  -0.22982  -1.50666
         Item               Value     Threshold  Converged?
 Maximum Force            0.016400     0.000450     NO 
 RMS     Force            0.003810     0.000300     NO 
 Maximum Displacement     0.768508     0.001800     NO 
 RMS     Displacement     0.159557     0.001200     NO 
 Predicted change in Energy=-6.471167D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.125501   17.065924   54.430237
      9          1           0      -20.161929   17.161460   52.678899
     10          1           0      -21.587773   18.948775   52.822614
     11          1           0      -17.822314   16.334870   53.674648
     12          6           0      -16.173819   17.709527   53.691073
     13          1           0      -15.559709   16.939491   53.207922
     14          1           0      -16.045522   18.669922   53.177824
     15          1           0      -15.854717   17.838770   54.738284
     16          6           0      -22.083716   20.757027   54.563071
     17          1           0      -23.029049   20.410415   55.005727
     18          1           0      -21.745537   21.618417   55.144891
     19          1           0      -22.274292   21.078192   53.531267
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.756528   2.771142   2.122715   1.104146   2.160806
     9  H    3.304914   3.811029   2.081644   1.103366   2.146085
    10  H    2.053631   3.163292   1.019713   2.139927   3.211002
    11  H    4.718078   4.508351   4.013898   2.587641   2.053264
    12  C    5.311587   4.916083   4.915649   3.806810   2.433318
    13  H    6.269919   5.929041   5.736970   4.510926   3.278936
    14  H    5.281915   4.989475   4.933787   4.057241   2.560189
    15  H    5.475616   4.841840   5.319307   4.282723   2.961389
    16  C    1.530570   2.415451   2.415659   3.788621   4.449808
    17  H    2.173951   2.939071   2.947199   4.281591   5.182232
    18  H    2.141143   2.576074   3.266445   4.518964   4.906309
    19  H    2.203903   3.275384   2.597296   4.033286   4.680096
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.150849   2.681043   0.000000
     9  H    3.073862   2.742469   1.754320   0.000000
    10  H    3.399108   4.387884   2.875382   2.290891   0.000000
    11  H    3.166554   1.021784   2.531802   2.673680   4.662312
    12  C    2.759278   1.466394   4.071410   4.150891   5.621464
    13  H    3.734441   2.102428   4.728265   4.637840   6.365787
    14  H    2.410005   2.089225   4.559339   4.412391   5.560619
    15  H    3.180628   2.130725   4.351067   4.822022   6.145718
    16  C    4.138319   5.735654   4.180489   4.491266   2.558305
    17  H    5.052635   6.409124   4.466251   4.918355   2.996606
    18  H    4.384200   6.170224   4.884714   5.334172   3.541870
    19  H    4.292633   6.004029   4.639369   4.530938   2.346894
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.146506   0.000000
    13  H    2.388050   1.097052   0.000000
    14  H    2.975953   1.096469   1.797586   0.000000
    15  H    2.695270   1.102352   1.799372   1.778273   0.000000
    16  C    6.205184   6.706304   7.679366   6.537178   6.880941
    17  H    6.744770   7.484470   8.430329   7.425644   7.626003
    18  H    6.743082   6.959672   7.994289   6.712163   7.010907
    19  H    6.506902   6.970596   7.894240   6.687471   7.291206
                   16         17         18         19
    16  C    0.000000
    17  H    1.099881   0.000000
    18  H    1.093102   1.768061   0.000000
    19  H    1.097308   1.785949   1.781911   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.897968   -0.157102    0.217925
      2          8           0        1.403070   -0.905946    1.054630
      3          7           0        1.274438    0.921106   -0.251136
      4          6           0       -0.071920    1.246020    0.200247
      5          6           0       -1.104298    0.202554   -0.190917
      6          8           0       -0.781484   -0.763232   -0.884374
      7          7           0       -2.348112    0.393023    0.246392
      8          1           0       -0.098797    1.410825    1.291693
      9          1           0       -0.357286    2.213662   -0.246577
     10          1           0        1.721460    1.536129   -0.930644
     11          1           0       -2.579816    1.194980    0.835647
     12          6           0       -3.389908   -0.609663    0.002278
     13          1           0       -4.365546   -0.112123   -0.061813
     14          1           0       -3.164414   -1.118788   -0.942280
     15          1           0       -3.409899   -1.369050    0.801097
     16          6           0        3.303805   -0.386092   -0.342282
     17          1           0        4.054482    0.107441    0.292264
     18          1           0        3.510176   -1.459309   -0.320162
     19          1           0        3.418780   -0.023552   -1.371568
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2135441      0.8402594      0.7921625
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.5346360867 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2109 LenP2D=   10364.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  3.98D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999922   -0.012403    0.001141   -0.001049 Ang=  -1.43 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277817.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.455547866     A.U. after   15 cycles
            NFock= 15  Conv=0.29D-08     -V/T= 2.0048
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2109 LenP2D=   10364.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1           0.000930653    0.005166349    0.001068575
      9        1           0.000199048    0.002252021    0.000915712
     10        1           0.006791144    0.001660172    0.005984645
     11        1           0.000973052    0.007810673    0.000746715
     12        6           0.003538796   -0.000271676   -0.000256891
     13        1           0.000737388    0.001559282    0.000909715
     14        1           0.000612890   -0.002591580    0.001080523
     15        1          -0.000043134   -0.000687124   -0.002707314
     16        6          -0.001405991    0.002179768    0.001266983
     17        1           0.001151792   -0.000558228   -0.000760153
     18        1           0.000254147    0.000176089   -0.000392640
     19        1          -0.000063672   -0.000577040    0.000158969
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007810673 RMS     0.001989189

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008686547 RMS     0.002288035
 Search for a local minimum.
 Step number   5 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -9.40D-03 DEPred=-6.47D-03 R= 1.45D+00
 TightC=F SS=  1.41D+00  RLast= 1.45D+00 DXNew= 2.4000D+00 4.3448D+00
 Trust test= 1.45D+00 RLast= 1.45D+00 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.00721   0.00776   0.01418   0.01718
     Eigenvalues ---    0.02491   0.02793   0.06731   0.07069   0.07302
     Eigenvalues ---    0.07375   0.07666   0.10193   0.10736   0.15872
     Eigenvalues ---    0.15962   0.15998   0.16000   0.16002   0.16023
     Eigenvalues ---    0.16051   0.16352   0.23136   0.25122   0.28545
     Eigenvalues ---    0.36100   0.36721   0.37208   0.37230   0.37230
     Eigenvalues ---    0.37231   0.37234   0.37324   0.37728   0.47841
     Eigenvalues ---    0.495271000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.67714802D-03 EMin= 2.36539573D-03
 Quartic linear search produced a step of  0.13685.
 Iteration  1 RMS(Cart)=  0.05351121 RMS(Int)=  0.00266592
 Iteration  2 RMS(Cart)=  0.00168802 RMS(Int)=  0.00211624
 New curvilinear step failed, DQL= 6.12D-06 SP=-4.41D-02.
 ITry= 1 IFail=1 DXMaxC= 1.44D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04847865 RMS(Int)=  0.00253935
 Iteration  2 RMS(Cart)=  0.00144848 RMS(Int)=  0.00207205
 New curvilinear step failed, DQL= 4.63D-06 SP=-4.45D-02.
 ITry= 2 IFail=1 DXMaxC= 1.37D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04355698 RMS(Int)=  0.00242699
 Iteration  2 RMS(Cart)=  0.00124252 RMS(Int)=  0.00203022
 New curvilinear step failed, DQL= 3.61D-06 SP=-3.84D-02.
 ITry= 3 IFail=1 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03878926 RMS(Int)=  0.00232756
 Iteration  2 RMS(Cart)=  0.00107049 RMS(Int)=  0.00199068
 New curvilinear step failed, DQL= 3.00D-06 SP=-1.71D-02.
 ITry= 4 IFail=1 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03424078 RMS(Int)=  0.00223972
 Iteration  2 RMS(Cart)=  0.00093135 RMS(Int)=  0.00195334
 Iteration  3 RMS(Cart)=  0.00000039 RMS(Int)=  0.00195334
 ITry= 5 IFail=0 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541   0.00171   0.00091   0.00000   0.00000 -39.71541
    Y1       37.16008   0.00101  -0.00019   0.00000   0.00000  37.16008
    Z1      103.29403   0.00032  -0.00004   0.00000   0.00000 103.29403
    X2      -38.34631   0.00005  -0.00026   0.00000   0.00000 -38.34631
    Y2       36.94636   0.00029   0.00004   0.00000   0.00000  36.94636
    Z2      105.15335   0.00000   0.00020   0.00000   0.00000 105.15335
    X3      -39.60257   0.00545  -0.00098   0.00000   0.00000 -39.60257
    Y3       35.60525   0.00206  -0.00013   0.00000   0.00000  35.60525
    Z3      101.32037   0.00489  -0.00066   0.00000   0.00000 101.32037
    X4      -37.75449   0.00058   0.00031   0.00000   0.00000 -37.75449
    Y4       33.56587   0.00714   0.00033   0.00000   0.00000  33.56587
    Z4      101.26292   0.00327   0.00052   0.00000   0.00000 101.26292
    X5      -35.03916   0.00272   0.00002   0.00000   0.00000 -35.03916
    Y5       34.49657   0.00259  -0.00005   0.00000   0.00000  34.49657
    Z5      101.22393   0.00067   0.00010   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600  -0.00005   0.00001   0.00000   0.00000  36.77600
    Z6      101.11434  -0.00113   0.00011   0.00000   0.00000 101.11434
    X7      -33.23461   0.00316   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321   0.00309  -0.00001   0.00000   0.00000  32.74321
    Z7      101.30469  -0.00001  -0.00022   0.00000   0.00000 101.30469
    R1        2.89236   0.00090   0.00085   0.00265  -0.00008   2.89228
    R2        1.92698  -0.00869  -0.00365  -0.01622  -0.00840   1.91857
    R3        2.08653  -0.00256  -0.00307  -0.00682  -0.00615   2.08039
    R4        2.08506  -0.00201   0.00017  -0.00656  -0.00601   2.07905
    R5        1.93089  -0.00776  -0.00170  -0.01499  -0.01070   1.92019
    R6        2.77108   0.00410  -0.00615   0.01482   0.00275   2.77383
    R7        2.07313  -0.00108  -0.00152  -0.00249  -0.00301   2.07012
    R8        2.07203  -0.00270  -0.00032  -0.00710  -0.00458   2.06745
    R9        2.08314  -0.00266  -0.00132  -0.00683  -0.00541   2.07773
   R10        2.07847  -0.00112  -0.00227  -0.00261  -0.00384   2.07464
   R11        2.06566   0.00001  -0.00159   0.00061  -0.00122   2.06444
   R12        2.07361  -0.00031  -0.00128  -0.00021  -0.00141   2.07221
    A1        2.12787   0.00047  -0.00078  -0.00094  -0.00274   2.12513
    A2        2.00703   0.00121  -0.00026   0.00179   0.00295   2.00998
    A3        2.11541  -0.00219   0.00885  -0.00680  -0.00587   2.10954
    A4        2.06818  -0.00012   0.00720   0.00675   0.00144   2.06962
    A5        1.94131  -0.00218  -0.00566  -0.02310  -0.02023   1.92108
    A6        1.88511  -0.00033   0.00027   0.00524   0.00501   1.89012
    A7        1.91827  -0.00032   0.00005  -0.01757  -0.01192   1.90635
    A8        1.89902  -0.00105   0.00620   0.00611   0.00951   1.90853
    A9        1.83704   0.00225  -0.00094   0.03304   0.01980   1.85684
   A10        2.10978  -0.00379   0.00306  -0.01903  -0.01209   2.09769
   A11        2.10706   0.00595   0.00547   0.02641   0.01766   2.12473
   A12        2.06186  -0.00214   0.00589  -0.00701  -0.00199   2.05987
   A13        1.90862   0.00194   0.00175   0.01099   0.00831   1.91693
   A14        1.89104   0.00090  -0.00091   0.00796   0.00382   1.89486
   A15        1.94259   0.00037  -0.00281   0.00501   0.00024   1.94283
   A16        1.92107  -0.00136   0.00124  -0.01044  -0.00505   1.91602
   A17        1.91626  -0.00142  -0.00072  -0.01067  -0.00712   1.90914
   A18        1.88401  -0.00047   0.00150  -0.00304  -0.00034   1.88366
   A19        1.92687  -0.00117  -0.00152  -0.00891  -0.00698   1.91988
   A20        1.88903   0.00040   0.00071   0.00390   0.00357   1.89260
   A21        1.97157  -0.00036   0.00218  -0.00452  -0.00092   1.97065
   A22        1.87551   0.00079   0.00028   0.00875   0.00554   1.88106
   A23        1.89800   0.00027   0.00014  -0.00193  -0.00103   1.89697
   A24        1.90031   0.00015  -0.00190   0.00362   0.00026   1.90057
    D1        3.11643   0.00002   0.06803   0.05658   0.10141  -3.06534
    D2        3.13714  -0.00040   0.00341  -0.04345  -0.02235   3.11479
    D3       -0.00338   0.00003   0.07255   0.01313   0.07906   0.07568
    D4       -1.53485  -0.00029   0.00562   0.00366   0.00729  -1.52756
    D5        0.51343   0.00024   0.00553   0.01149   0.01213   0.52556
    D6        2.61894   0.00048   0.00500   0.01586   0.01433   2.63326
    D7        1.58525  -0.00033   0.00114   0.04657   0.02935   1.61459
    D8       -2.64966   0.00020   0.00105   0.05440   0.03418  -2.61547
    D9       -0.54415   0.00044   0.00052   0.05877   0.03639  -0.50777
   D10        1.05247  -0.00189  -0.00387  -0.04156  -0.03115   1.02132
   D11        3.06012  -0.00056  -0.00802  -0.01131  -0.01552   3.04460
   D12        2.02210  -0.00147  -0.06761  -0.05507  -0.09912   1.92298
   D13       -2.09016  -0.00232  -0.07170  -0.09663  -0.13027  -2.22043
   D14       -0.08251  -0.00098  -0.07585  -0.06638  -0.11464  -0.19716
   D15       -2.24689   0.00116   0.00770   0.04418   0.03547  -2.21142
   D16        0.89846   0.00134   0.00767   0.04418   0.03547   0.93393
   D17        2.03321  -0.00077   0.00543   0.01087   0.01305   2.04627
   D18       -1.10462  -0.00059   0.00540   0.01087   0.01305  -1.09157
   D19       -0.02523  -0.00105   0.06554  -0.04836   0.03570   0.01047
   D20       -3.06333  -0.00117   0.01033  -0.05231  -0.02135  -3.08468
   D21        3.12022  -0.00086   0.06552  -0.04837   0.03570  -3.12727
   D22        0.08212  -0.00098   0.01030  -0.05231  -0.02135   0.06077
   D23       -2.62873  -0.00008   0.01993   0.00490   0.02323  -2.60549
   D24       -0.53467  -0.00005   0.02191   0.00345   0.02432  -0.51035
   D25        1.53421   0.00016   0.02148   0.00765   0.02643   1.56064
   D26        0.61358  -0.00009  -0.03300   0.00184  -0.03201   0.58158
   D27        2.70764  -0.00006  -0.03102   0.00038  -0.03092   2.67672
   D28       -1.50666   0.00015  -0.03145   0.00458  -0.02881  -1.53547
         Item               Value     Threshold  Converged?
 Maximum Force            0.008687     0.000450     NO 
 RMS     Force            0.002076     0.000300     NO 
 Maximum Displacement     0.116656     0.001800     NO 
 RMS     Displacement     0.034039     0.001200     NO 
 Predicted change in Energy=-8.213978D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.122002   17.098195   54.452304
      9          1           0      -20.167353   17.150454   52.691317
     10          1           0      -21.526042   19.004453   52.791723
     11          1           0      -17.833073   16.341700   53.642980
     12          6           0      -16.164586   17.684913   53.664618
     13          1           0      -15.567291   16.914211   53.165334
     14          1           0      -16.026725   18.645396   53.159243
     15          1           0      -15.821515   17.796680   54.703215
     16          6           0      -22.061694   20.777181   54.553648
     17          1           0      -23.004947   20.451842   55.011584
     18          1           0      -21.701546   21.644378   55.111969
     19          1           0      -22.259498   21.078715   53.518079
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.725499   2.732752   2.105849   1.100894   2.149646
     9  H    3.304445   3.808120   2.082936   1.100183   2.150723
    10  H    2.046613   3.156196   1.015266   2.137239   3.172619
    11  H    4.712715   4.511551   4.000897   2.574012   2.041673
    12  C    5.333977   4.943616   4.930019   3.815822   2.446701
    13  H    6.284360   5.951798   5.741468   4.511958   3.287197
    14  H    5.309491   5.019034   4.955089   4.071980   2.577549
    15  H    5.520640   4.893863   5.351976   4.304930   2.984146
    16  C    1.530526   2.413599   2.417876   3.790016   4.441603
    17  H    2.167312   2.927839   2.955450   4.292244   5.180448
    18  H    2.143277   2.579189   3.263052   4.512967   4.885116
    19  H    2.202643   3.275243   2.590742   4.025516   4.668737
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.130934   2.681642   0.000000
     9  H    3.082076   2.744073   1.762346   0.000000
    10  H    3.337798   4.358505   2.891829   2.300745   0.000000
    11  H    3.156691   1.016123   2.542929   2.647378   4.631729
    12  C    2.780420   1.467847   4.077478   4.153926   5.590021
    13  H    3.749671   2.108472   4.736617   4.630451   6.325773
    14  H    2.438270   2.091465   4.564771   4.427032   5.523267
    15  H    3.214494   2.129970   4.364060   4.832354   6.136297
    16  C    4.122169   5.728954   4.160242   4.495549   2.556143
    17  H    5.039802   6.410049   4.457703   4.933026   3.034778
    18  H    4.350377   6.150701   4.857767   5.329977   3.519026
    19  H    4.279077   5.992998   4.613698   4.526792   2.316919
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.142087   0.000000
    13  H    2.385306   1.095458   0.000000
    14  H    2.967139   1.094047   1.791122   0.000000
    15  H    2.699524   1.099488   1.791218   1.773775   0.000000
    16  C    6.195486   6.717765   7.682918   6.550551   6.917050
    17  H    6.746453   7.500717   8.440510   7.442446   7.664638
    18  H    6.726173   6.959174   7.987049   6.708996   7.038936
    19  H    6.484454   6.977629   7.890067   6.700542   7.322835
                   16         17         18         19
    16  C    0.000000
    17  H    1.097851   0.000000
    18  H    1.092455   1.769484   0.000000
    19  H    1.096564   1.783037   1.780946   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.903922   -0.145505    0.225745
      2          8           0        1.412236   -0.891246    1.067101
      3          7           0        1.275192    0.926266   -0.251062
      4          6           0       -0.073196    1.247228    0.197077
      5          6           0       -1.099837    0.195807   -0.187833
      6          8           0       -0.771462   -0.772946   -0.874508
      7          7           0       -2.344974    0.382765    0.247219
      8          1           0       -0.085854    1.383446    1.289438
      9          1           0       -0.361145    2.215025   -0.239796
     10          1           0        1.685472    1.483165   -0.994230
     11          1           0       -2.574931    1.203000    0.801151
     12          6           0       -3.405717   -0.600821   -0.001693
     13          1           0       -4.372672   -0.092317   -0.082004
     14          1           0       -3.183576   -1.123661   -0.936695
     15          1           0       -3.452875   -1.349771    0.801877
     16          6           0        3.299656   -0.391873   -0.351959
     17          1           0        4.058107    0.085974    0.281832
     18          1           0        3.490627   -1.467496   -0.347270
     19          1           0        3.410160   -0.016064   -1.376170
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2202901      0.8380528      0.7912310
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.5115694139 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2108 LenP2D=   10356.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  3.98D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.003221   -0.000232    0.000038 Ang=   0.37 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277680.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.456400617     A.U. after   12 cycles
            NFock= 12  Conv=0.83D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2108 LenP2D=   10356.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1           0.000599312    0.002303020    0.000749365
      9        1          -0.000135183    0.000848884    0.000236856
     10        1           0.003447578    0.000691001    0.003579460
     11        1           0.000565781    0.002633546    0.001750972
     12        6           0.001404861    0.000393852    0.000267698
     13        1           0.000273889    0.000185058   -0.000000344
     14        1           0.000193801   -0.000860159    0.000301824
     15        1           0.000021059   -0.000296513   -0.000889319
     16        6          -0.001179977    0.000638784    0.000560857
     17        1          -0.000111664   -0.000247332   -0.000122222
     18        1           0.000400185    0.000161269    0.000016567
     19        1          -0.000286255   -0.000301733   -0.000332141
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003579460 RMS     0.000929513

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004729780 RMS     0.001083937
 Search for a local minimum.
 Step number   6 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    5    6
 DE= -8.53D-04 DEPred=-8.21D-04 R= 1.04D+00
 TightC=F SS=  1.41D+00  RLast= 2.74D-01 DXNew= 4.0363D+00 8.2197D-01
 Trust test= 1.04D+00 RLast= 2.74D-01 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00595   0.00768   0.01477   0.01893
     Eigenvalues ---    0.02352   0.02818   0.06772   0.07107   0.07302
     Eigenvalues ---    0.07341   0.07612   0.10196   0.10657   0.15865
     Eigenvalues ---    0.15939   0.15986   0.15997   0.16002   0.16030
     Eigenvalues ---    0.16291   0.16589   0.23895   0.25188   0.28543
     Eigenvalues ---    0.36589   0.36768   0.37148   0.37226   0.37230
     Eigenvalues ---    0.37231   0.37274   0.37407   0.37836   0.47771
     Eigenvalues ---    0.514971000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.76871929D-04 EMin= 2.29992410D-03
 Quartic linear search produced a step of  0.58111.
 Iteration  1 RMS(Cart)=  0.04678236 RMS(Int)=  0.00110562
 Iteration  2 RMS(Cart)=  0.00126371 RMS(Int)=  0.00039898
 Iteration  3 RMS(Cart)=  0.00000112 RMS(Int)=  0.00039896
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00039896
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541  -0.00042   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008  -0.00021   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403   0.00016   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631   0.00013   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636   0.00052   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335  -0.00003   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257   0.00237   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525   0.00047   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037   0.00314   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449   0.00064   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587   0.00336   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292   0.00194   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916   0.00086   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657   0.00088   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00054   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600  -0.00005   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434  -0.00111   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461   0.00161   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321   0.00118   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469   0.00148   0.00000   0.00000   0.00000 101.30469
    R1        2.89228   0.00098  -0.00005   0.00334   0.00304   2.89531
    R2        1.91857  -0.00473  -0.00488  -0.00625  -0.01025   1.90832
    R3        2.08039  -0.00088  -0.00357  -0.00029  -0.00356   2.07683
    R4        2.07905  -0.00064  -0.00349  -0.00084  -0.00461   2.07443
    R5        1.92019  -0.00263  -0.00622  -0.00149  -0.00770   1.91249
    R6        2.77383   0.00168   0.00160   0.00250   0.00410   2.77793
    R7        2.07012   0.00002  -0.00175   0.00143  -0.00032   2.06980
    R8        2.06745  -0.00087  -0.00266  -0.00046  -0.00312   2.06433
    R9        2.07773  -0.00086  -0.00315  -0.00044  -0.00358   2.07415
   R10        2.07464   0.00012  -0.00223   0.00193  -0.00030   2.07434
   R11        2.06444   0.00027  -0.00071   0.00119   0.00048   2.06492
   R12        2.07221   0.00028  -0.00082   0.00159   0.00078   2.07298
    A1        2.12513   0.00080  -0.00159   0.00193  -0.00042   2.12471
    A2        2.00998   0.00029   0.00172  -0.00190  -0.00017   2.00981
    A3        2.10954  -0.00137  -0.00341  -0.00398  -0.00964   2.09990
    A4        2.06962  -0.00012   0.00083   0.00308   0.00164   2.07126
    A5        1.92108  -0.00134  -0.01176  -0.00677  -0.01897   1.90211
    A6        1.89012  -0.00001   0.00291   0.00215   0.00526   1.89538
    A7        1.90635  -0.00043  -0.00693  -0.00903  -0.01641   1.88994
    A8        1.90853  -0.00039   0.00553   0.00651   0.01183   1.92037
    A9        1.85684   0.00110   0.01151   0.00792   0.01959   1.87643
   A10        2.09769  -0.00106  -0.00702   0.00031  -0.00701   2.09068
   A11        2.12473   0.00203   0.01027   0.00190   0.01191   2.13664
   A12        2.05987  -0.00099  -0.00116  -0.00330  -0.00473   2.05514
   A13        1.91693   0.00028   0.00483  -0.00329   0.00152   1.91845
   A14        1.89486   0.00033   0.00222   0.00077   0.00297   1.89783
   A15        1.94283   0.00026   0.00014   0.00213   0.00228   1.94511
   A16        1.91602  -0.00039  -0.00293  -0.00098  -0.00392   1.91210
   A17        1.90914  -0.00037  -0.00414   0.00019  -0.00395   1.90519
   A18        1.88366  -0.00011  -0.00020   0.00123   0.00102   1.88468
   A19        1.91988  -0.00017  -0.00406   0.00155  -0.00246   1.91742
   A20        1.89260  -0.00020   0.00208  -0.00265  -0.00051   1.89210
   A21        1.97065  -0.00015  -0.00054  -0.00084  -0.00152   1.96913
   A22        1.88106   0.00036   0.00322   0.00171   0.00493   1.88599
   A23        1.89697  -0.00008  -0.00060  -0.00225  -0.00287   1.89410
   A24        1.90057   0.00027   0.00015   0.00266   0.00281   1.90338
    D1       -3.06534   0.00014   0.05893   0.01015   0.06855  -2.99679
    D2        3.11479   0.00082  -0.01299   0.04964   0.03695  -3.13144
    D3        0.07568   0.00051   0.04594   0.05978   0.10550   0.18118
    D4       -1.52756   0.00014   0.00424   0.07452   0.07889  -1.44867
    D5        0.52556   0.00036   0.00705   0.07590   0.08315   0.60871
    D6        2.63326   0.00046   0.00833   0.07688   0.08537   2.71863
    D7        1.61459  -0.00023   0.01705   0.02560   0.04249   1.65708
    D8       -2.61547  -0.00001   0.01986   0.02698   0.04675  -2.56873
    D9       -0.50777   0.00010   0.02114   0.02796   0.04896  -0.45880
   D10        1.02132  -0.00129  -0.01810  -0.01678  -0.03479   0.98654
   D11        3.04460  -0.00071  -0.00902  -0.00978  -0.01884   3.02575
   D12        1.92298  -0.00028  -0.05760  -0.01032  -0.06809   1.85489
   D13       -2.22043  -0.00107  -0.07570  -0.02710  -0.10288  -2.32331
   D14       -0.19716  -0.00049  -0.06662  -0.02010  -0.08693  -0.28409
   D15       -2.21142   0.00046   0.02061   0.01544   0.03605  -2.17537
   D16        0.93393   0.00030   0.02061   0.01544   0.03605   0.96998
   D17        2.04627  -0.00039   0.00759   0.00737   0.01529   2.06156
   D18       -1.09157  -0.00055   0.00759   0.00737   0.01529  -1.07628
   D19        0.01047  -0.00108   0.02075  -0.05299  -0.03240  -0.02193
   D20       -3.08468  -0.00069  -0.01241  -0.02457  -0.03700  -3.12168
   D21       -3.12727  -0.00124   0.02075  -0.05299  -0.03240   3.12352
   D22        0.06077  -0.00086  -0.01241  -0.02457  -0.03700   0.02377
   D23       -2.60549  -0.00014   0.01350  -0.00406   0.00951  -2.59599
   D24       -0.51035  -0.00025   0.01413  -0.00675   0.00745  -0.50291
   D25        1.56064  -0.00003   0.01536  -0.00348   0.01195   1.57259
   D26        0.58158   0.00024  -0.01860   0.02367   0.00507   0.58664
   D27        2.67672   0.00013  -0.01797   0.02099   0.00301   2.67972
   D28       -1.53547   0.00035  -0.01674   0.02425   0.00751  -1.52796
         Item               Value     Threshold  Converged?
 Maximum Force            0.004730     0.000450     NO 
 RMS     Force            0.000923     0.000300     NO 
 Maximum Displacement     0.191485     0.001800     NO 
 RMS     Displacement     0.046924     0.001200     NO 
 Predicted change in Energy=-3.865397D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.114459   17.131754   54.475884
      9          1           0      -20.174645   17.137092   52.705227
     10          1           0      -21.481655   19.043524   52.777705
     11          1           0      -17.838877   16.348787   53.671139
     12          6           0      -16.157044   17.667634   53.619059
     13          1           0      -15.582393   16.881864   53.117059
     14          1           0      -16.017970   18.614972   53.093185
     15          1           0      -15.781503   17.790173   54.643100
     16          6           0      -22.096914   20.747267   54.575777
     17          1           0      -23.004149   20.410456   55.093863
     18          1           0      -21.729235   21.642161   55.083703
     19          1           0      -22.360827   21.004783   53.542633
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.694719   2.692834   2.090776   1.099011   2.136137
     9  H    3.304509   3.805571   2.084943   1.097742   2.157530
    10  H    2.036646   3.145311   1.009841   2.133885   3.143973
    11  H    4.697785   4.490902   3.992224   2.566043   2.034289
    12  C    5.355942   4.974832   4.941193   3.823085   2.456683
    13  H    6.297181   5.974510   5.742257   4.508171   3.293141
    14  H    5.342641   5.065002   4.971612   4.081450   2.592886
    15  H    5.560366   4.944587   5.379850   4.328464   2.999541
    16  C    1.532133   2.414768   2.419143   3.791571   4.457716
    17  H    2.166812   2.897869   2.972573   4.294063   5.185993
    18  H    2.144496   2.598593   3.254743   4.512247   4.892693
    19  H    2.203320   3.288158   2.580049   4.023630   4.706056
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.108528   2.679395   0.000000
     9  H    3.092882   2.747218   1.771688   0.000000
    10  H    3.292782   4.336421   2.899638   2.312576   0.000000
    11  H    3.150175   1.012046   2.537505   2.647683   4.618405
    12  C    2.795067   1.470016   4.084416   4.154237   5.563491
    13  H    3.765495   2.111328   4.737982   4.617740   6.291997
    14  H    2.466967   2.094276   4.570888   4.428610   5.489539
    15  H    3.227119   2.132026   4.385885   4.845778   6.127179
    16  C    4.150612   5.742314   4.124565   4.497492   2.552322
    17  H    5.056292   6.407874   4.413851   4.942325   3.090481
    18  H    4.360671   6.160876   4.829152   5.326306   3.483078
    19  H    4.346377   6.026617   4.573563   4.521025   2.281358
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.137904   0.000000
    13  H    2.383882   1.095291   0.000000
    14  H    2.964005   1.092397   1.787165   0.000000
    15  H    2.693527   1.097592   1.787028   1.771566   0.000000
    16  C    6.188366   6.758809   7.714155   6.610471   6.973762
    17  H    6.723194   7.522032   8.452288   7.485531   7.696472
    18  H    6.719378   6.999383   8.019463   6.763475   7.099822
    19  H    6.491752   7.044809   7.945234   6.793014   7.404881
                   16         17         18         19
    16  C    0.000000
    17  H    1.097693   0.000000
    18  H    1.092708   1.772740   0.000000
    19  H    1.096974   1.781404   1.783272   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.905854   -0.152789    0.211149
      2          8           0        1.420145   -0.900999    1.053785
      3          7           0        1.273646    0.920205   -0.258252
      4          6           0       -0.071655    1.239640    0.200136
      5          6           0       -1.100761    0.189114   -0.180615
      6          8           0       -0.776991   -0.777632   -0.872288
      7          7           0       -2.342882    0.374603    0.263592
      8          1           0       -0.063412    1.333318    1.295117
      9          1           0       -0.359762    2.215151   -0.212671
     10          1           0        1.655045    1.435984   -1.038178
     11          1           0       -2.555291    1.177304    0.842202
     12          6           0       -3.428582   -0.577598   -0.011211
     13          1           0       -4.383857   -0.045725   -0.076186
     14          1           0       -3.223924   -1.078890   -0.959975
     15          1           0       -3.496246   -1.345491    0.770115
     16          6           0        3.319006   -0.369012   -0.339922
     17          1           0        4.057181    0.068802    0.344437
     18          1           0        3.506221   -1.444025   -0.397455
     19          1           0        3.460288    0.072832   -1.333987
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2757853      0.8321093      0.7868185
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.2829348292 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2107 LenP2D=   10350.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  3.99D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989   -0.004648   -0.000242    0.000304 Ang=  -0.53 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277555.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.456761016     A.U. after   12 cycles
            NFock= 12  Conv=0.78D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2107 LenP2D=   10350.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1          -0.000122853   -0.000278859    0.000212259
      9        1          -0.000134565   -0.000128585   -0.000052663
     10        1           0.000066163    0.000255219   -0.000404719
     11        1          -0.000056431   -0.001180308    0.001313815
     12        6          -0.000368913    0.000100107    0.000378532
     13        1          -0.000171760   -0.000282998   -0.000249987
     14        1          -0.000143011    0.000343604   -0.000053680
     15        1           0.000065231    0.000059938    0.000307668
     16        6           0.001078137    0.000875348   -0.001034462
     17        1           0.000432791   -0.000317010    0.000185467
     18        1          -0.000147184    0.000346469    0.000045271
     19        1          -0.000384814    0.000172254   -0.000083226
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001313815 RMS     0.000371951

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001846860 RMS     0.000522083
 Search for a local minimum.
 Step number   7 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7
 DE= -3.60D-04 DEPred=-3.87D-04 R= 9.32D-01
 TightC=F SS=  1.41D+00  RLast= 2.80D-01 DXNew= 4.0363D+00 8.4037D-01
 Trust test= 9.32D-01 RLast= 2.80D-01 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00205   0.00619   0.00769   0.01379   0.02041
     Eigenvalues ---    0.02443   0.02874   0.06766   0.07136   0.07302
     Eigenvalues ---    0.07448   0.07583   0.10156   0.10615   0.15708
     Eigenvalues ---    0.15939   0.15983   0.15997   0.16009   0.16202
     Eigenvalues ---    0.16308   0.16721   0.24318   0.25207   0.28533
     Eigenvalues ---    0.36616   0.36892   0.37143   0.37219   0.37231
     Eigenvalues ---    0.37256   0.37277   0.37584   0.37961   0.47721
     Eigenvalues ---    0.544991000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6
 RFO step:  Lambda=-4.14999991D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.96893    0.03107
 Iteration  1 RMS(Cart)=  0.04504602 RMS(Int)=  0.00117035
 Iteration  2 RMS(Cart)=  0.00150421 RMS(Int)=  0.00011426
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00011426
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541   0.00133   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008   0.00141   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403  -0.00115   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631  -0.00005   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636  -0.00002   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335   0.00003   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257   0.00037   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525   0.00051   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037  -0.00063   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449  -0.00092   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587  -0.00084   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292   0.00037   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916  -0.00030   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657  -0.00048   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00046   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600  -0.00002   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434  -0.00037   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461  -0.00032   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321  -0.00059   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469   0.00185   0.00000   0.00000   0.00000 101.30469
    R1        2.89531   0.00012  -0.00009   0.00163   0.00173   2.89704
    R2        1.90832   0.00035   0.00032  -0.00338  -0.00300   1.90532
    R3        2.07683   0.00035   0.00011  -0.00069  -0.00053   2.07630
    R4        2.07443   0.00014   0.00014  -0.00165  -0.00158   2.07285
    R5        1.91249   0.00124   0.00024  -0.00084  -0.00060   1.91189
    R6        2.77793  -0.00055  -0.00013  -0.00019  -0.00031   2.77761
    R7        2.06980   0.00023   0.00001   0.00009   0.00010   2.06990
    R8        2.06433   0.00031   0.00010  -0.00078  -0.00069   2.06365
    R9        2.07415   0.00032   0.00011  -0.00097  -0.00086   2.07329
   R10        2.07434  -0.00017   0.00001  -0.00095  -0.00094   2.07340
   R11        2.06492   0.00026  -0.00001   0.00048   0.00047   2.06539
   R12        2.07298   0.00021  -0.00002   0.00036   0.00034   2.07332
    A1        2.12471   0.00007   0.00001   0.00063  -0.00001   2.12470
    A2        2.00981  -0.00004   0.00001   0.00097   0.00051   2.01032
    A3        2.09990   0.00010   0.00030  -0.00518  -0.00514   2.09476
    A4        2.07126  -0.00016  -0.00005  -0.00140  -0.00191   2.06935
    A5        1.90211   0.00008   0.00059  -0.00614  -0.00558   1.89653
    A6        1.89538   0.00027  -0.00016   0.00018   0.00005   1.89544
    A7        1.88994   0.00043   0.00051  -0.00341  -0.00294   1.88700
    A8        1.92037   0.00013  -0.00037   0.00289   0.00251   1.92287
    A9        1.87643  -0.00015  -0.00061   0.00680   0.00622   1.88264
   A10        2.09068   0.00058   0.00022  -0.00055  -0.00052   2.09016
   A11        2.13664  -0.00068  -0.00037   0.00216   0.00161   2.13824
   A12        2.05514   0.00008   0.00015  -0.00287  -0.00291   2.05223
   A13        1.91845  -0.00043  -0.00005  -0.00195  -0.00200   1.91645
   A14        1.89783  -0.00019  -0.00009  -0.00047  -0.00057   1.89727
   A15        1.94511   0.00007  -0.00007   0.00078   0.00072   1.94583
   A16        1.91210   0.00026   0.00012   0.00018   0.00030   1.91240
   A17        1.90519   0.00024   0.00012   0.00059   0.00071   1.90590
   A18        1.88468   0.00005  -0.00003   0.00092   0.00089   1.88557
   A19        1.91742  -0.00099   0.00008  -0.00770  -0.00761   1.90981
   A20        1.89210   0.00045   0.00002   0.00329   0.00331   1.89541
   A21        1.96913   0.00063   0.00005   0.00346   0.00348   1.97260
   A22        1.88599   0.00004  -0.00015   0.00069   0.00054   1.88653
   A23        1.89410   0.00010   0.00009  -0.00106  -0.00097   1.89313
   A24        1.90338  -0.00026  -0.00009   0.00129   0.00119   1.90456
    D1       -2.99679  -0.00026  -0.00213   0.04497   0.04277  -2.95402
    D2       -3.13144  -0.00146  -0.00115  -0.04949  -0.05058   3.10117
    D3        0.18118  -0.00073  -0.00328  -0.00451  -0.00780   0.17338
    D4       -1.44867  -0.00009  -0.00245   0.04236   0.03993  -1.40874
    D5        0.60871  -0.00034  -0.00258   0.04075   0.03819   0.64690
    D6        2.71863   0.00005  -0.00265   0.04685   0.04424   2.76287
    D7        1.65708   0.00038  -0.00132   0.09110   0.08976   1.74685
    D8       -2.56873   0.00013  -0.00145   0.08949   0.08802  -2.48070
    D9       -0.45880   0.00052  -0.00152   0.09559   0.09407  -0.36473
   D10        0.98654   0.00020   0.00108  -0.00865  -0.00762   0.97892
   D11        3.02575   0.00022   0.00059  -0.00383  -0.00325   3.02250
   D12        1.85489  -0.00061   0.00212  -0.04461  -0.04248   1.81241
   D13       -2.32331  -0.00048   0.00320  -0.05326  -0.05009  -2.37340
   D14       -0.28409  -0.00047   0.00270  -0.04844  -0.04573  -0.32982
   D15       -2.17537   0.00003  -0.00112   0.01016   0.00908  -2.16629
   D16        0.96998  -0.00015  -0.00112   0.01016   0.00908   0.97906
   D17        2.06156  -0.00011  -0.00047   0.00235   0.00191   2.06346
   D18       -1.07628  -0.00029  -0.00047   0.00234   0.00191  -1.07437
   D19       -0.02193  -0.00048   0.00101  -0.04573  -0.04475  -0.06669
   D20       -3.12168   0.00003   0.00115  -0.00926  -0.00811  -3.12979
   D21        3.12352  -0.00066   0.00101  -0.04573  -0.04475   3.07877
   D22        0.02377  -0.00015   0.00115  -0.00926  -0.00811   0.01566
   D23       -2.59599  -0.00014  -0.00030  -0.00633  -0.00661  -2.60260
   D24       -0.50291  -0.00019  -0.00023  -0.00757  -0.00779  -0.51070
   D25        1.57259  -0.00020  -0.00037  -0.00626  -0.00662   1.56597
   D26        0.58664   0.00035  -0.00016   0.02938   0.02922   0.61587
   D27        2.67972   0.00030  -0.00009   0.02814   0.02805   2.70777
   D28       -1.52796   0.00029  -0.00023   0.02945   0.02921  -1.49875
         Item               Value     Threshold  Converged?
 Maximum Force            0.001237     0.000450     NO 
 RMS     Force            0.000386     0.000300     NO 
 Maximum Displacement     0.207156     0.001800     NO 
 RMS     Displacement     0.045035     0.001200     NO 
 Predicted change in Energy=-1.527184D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.113891   17.140063   54.481453
      9          1           0      -20.176524   17.135603   52.707754
     10          1           0      -21.453171   19.066297   52.768127
     11          1           0      -17.838133   16.352235   53.710290
     12          6           0      -16.156539   17.664963   53.609086
     13          1           0      -15.587242   16.870866   53.114025
     14          1           0      -16.018352   18.604632   53.070139
     15          1           0      -15.776037   17.799401   54.629307
     16          6           0      -22.050356   20.790387   54.545860
     17          1           0      -22.949067   20.520078   55.114270
     18          1           0      -21.629082   21.696850   54.987911
     19          1           0      -22.344196   20.998933   53.509561
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.686725   2.682991   2.086519   1.098729   2.133746
     9  H    3.303676   3.804508   2.084354   1.096904   2.158718
    10  H    2.032401   3.139814   1.008250   2.131459   3.125625
    11  H    4.687760   4.471775   3.991382   2.566364   2.033730
    12  C    5.359344   4.980332   4.942323   3.823583   2.457616
    13  H    6.298612   5.976897   5.741749   4.505922   3.293804
    14  H    5.351130   5.078246   4.974193   4.081781   2.595396
    15  H    5.562472   4.949109   5.380701   4.330490   2.998236
    16  C    1.533049   2.415589   2.420323   3.792349   4.438425
    17  H    2.161677   2.877541   3.005062   4.331662   5.191667
    18  H    2.147934   2.612124   3.238217   4.491034   4.837543
    19  H    2.206713   3.296454   2.567279   4.009577   4.689421
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.103718   2.680076   0.000000
     9  H    3.094488   2.748262   1.774810   0.000000
    10  H    3.264573   4.321828   2.905088   2.315395   0.000000
    11  H    3.149156   1.011728   2.528723   2.662108   4.617609
    12  C    2.796788   1.469850   4.086218   4.153661   5.543037
    13  H    3.769863   2.109784   4.736336   4.614829   6.272853
    14  H    2.474148   2.093450   4.572769   4.424903   5.462747
    15  H    3.221792   2.132036   4.390167   4.847400   6.107280
    16  C    4.114093   5.726798   4.132664   4.499703   2.547440
    17  H    5.033489   6.419986   4.456813   4.993294   3.139358
    18  H    4.276321   6.110496   4.828728   5.302265   3.446476
    19  H    4.328610   6.010326   4.561766   4.501890   2.253604
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.135709   0.000000
    13  H    2.385585   1.095342   0.000000
    14  H    2.965584   1.092034   1.787100   0.000000
    15  H    2.681626   1.097136   1.787149   1.771474   0.000000
    16  C    6.175613   6.736683   7.693155   6.583339   6.951262
    17  H    6.742679   7.520352   8.456606   7.475441   7.686978
    18  H    6.675965   6.935849   7.956469   6.687298   7.041082
    19  H    6.475855   7.029392   7.928039   6.778058   7.391316
                   16         17         18         19
    16  C    0.000000
    17  H    1.097196   0.000000
    18  H    1.092957   1.772884   0.000000
    19  H    1.097155   1.780523   1.784375   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.909758   -0.133858    0.230445
      2          8           0        1.423820   -0.869089    1.084299
      3          7           0        1.274456    0.927252   -0.261264
      4          6           0       -0.074535    1.248185    0.185075
      5          6           0       -1.096646    0.185765   -0.181241
      6          8           0       -0.764873   -0.791731   -0.853746
      7          7           0       -2.341731    0.373038    0.253826
      8          1           0       -0.067451    1.352785    1.278791
      9          1           0       -0.364088    2.215427   -0.243644
     10          1           0        1.640857    1.404395   -1.070370
     11          1           0       -2.552165    1.163847    0.848747
     12          6           0       -3.425042   -0.583071   -0.015900
     13          1           0       -4.380446   -0.051762   -0.084366
     14          1           0       -3.218805   -1.088297   -0.961812
     15          1           0       -3.492139   -1.346383    0.769314
     16          6           0        3.300136   -0.393607   -0.360839
     17          1           0        4.066014   -0.016194    0.328239
     18          1           0        3.438873   -1.472769   -0.464353
     19          1           0        3.446666    0.083002   -1.338143
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2422067      0.8344960      0.7897653
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.4527323539 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2107 LenP2D=   10357.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.01D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978    0.006685   -0.000133   -0.000077 Ang=   0.77 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277652.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.456863155     A.U. after   12 cycles
            NFock= 12  Conv=0.76D-08     -V/T= 2.0046
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2107 LenP2D=   10357.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1          -0.000219706   -0.000986461   -0.000163723
      9        1          -0.000080705   -0.000612626   -0.000078448
     10        1          -0.000998594    0.000139708   -0.001621552
     11        1          -0.000316946   -0.001538764    0.000569765
     12        6          -0.000612761   -0.000050564    0.000184507
     13        1          -0.000065261   -0.000189998   -0.000216391
     14        1          -0.000042448    0.000527777   -0.000092142
     15        1           0.000244222    0.000185525    0.000574673
     16        6          -0.000523513   -0.001368610   -0.000097831
     17        1          -0.000161153    0.000371291    0.000383759
     18        1           0.000118024   -0.000018776    0.000087276
     19        1          -0.000102612    0.000039869    0.000112220
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001621552 RMS     0.000451159

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001887106 RMS     0.000540387
 Search for a local minimum.
 Step number   8 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8
 DE= -1.02D-04 DEPred=-1.53D-04 R= 6.69D-01
 TightC=F SS=  1.41D+00  RLast= 2.19D-01 DXNew= 4.0363D+00 6.5571D-01
 Trust test= 6.69D-01 RLast= 2.19D-01 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00138   0.00719   0.00786   0.01250   0.02317
     Eigenvalues ---    0.02846   0.03356   0.06870   0.07216   0.07310
     Eigenvalues ---    0.07591   0.07669   0.10141   0.10605   0.15613
     Eigenvalues ---    0.15914   0.15988   0.16001   0.16012   0.16233
     Eigenvalues ---    0.16502   0.16702   0.24632   0.25215   0.28575
     Eigenvalues ---    0.36646   0.36890   0.37169   0.37230   0.37243
     Eigenvalues ---    0.37250   0.37288   0.37646   0.38011   0.47731
     Eigenvalues ---    0.584311000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6
 RFO step:  Lambda=-3.10508310D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.75217    0.33396   -0.08613
 Iteration  1 RMS(Cart)=  0.02446648 RMS(Int)=  0.00058859
 Iteration  2 RMS(Cart)=  0.00063649 RMS(Int)=  0.00002644
 Iteration  3 RMS(Cart)=  0.00000025 RMS(Int)=  0.00002644
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541  -0.00112   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008  -0.00090   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403   0.00058   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631   0.00022   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636  -0.00001   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335  -0.00016   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257  -0.00136   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525  -0.00048   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037  -0.00111   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449   0.00033   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587  -0.00112   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292  -0.00069   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916  -0.00049   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657  -0.00040   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00001   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00000   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434   0.00002   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461  -0.00033   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321  -0.00059   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469   0.00099   0.00000   0.00000   0.00000 101.30469
    R1        2.89704  -0.00030  -0.00017  -0.00014  -0.00038   2.89666
    R2        1.90532   0.00189  -0.00014   0.00119   0.00111   1.90643
    R3        2.07630   0.00045  -0.00017   0.00086   0.00070   2.07700
    R4        2.07285   0.00043   0.00000   0.00052   0.00051   2.07336
    R5        1.91189   0.00162  -0.00051   0.00176   0.00124   1.91313
    R6        2.77761  -0.00035   0.00043   0.00026   0.00069   2.77831
    R7        2.06990   0.00020  -0.00005   0.00047   0.00042   2.07031
    R8        2.06365   0.00049  -0.00010   0.00049   0.00039   2.06404
    R9        2.07329   0.00064  -0.00010   0.00090   0.00081   2.07409
   R10        2.07340   0.00024   0.00021   0.00010   0.00031   2.07371
   R11        2.06539   0.00007  -0.00008   0.00057   0.00050   2.06589
   R12        2.07332  -0.00007  -0.00002   0.00012   0.00010   2.07342
    A1        2.12470  -0.00039  -0.00004  -0.00062  -0.00055   2.12415
    A2        2.01032   0.00003  -0.00014   0.00065   0.00063   2.01095
    A3        2.09476   0.00045   0.00044  -0.00047  -0.00014   2.09462
    A4        2.06935   0.00038   0.00061   0.00002   0.00056   2.06991
    A5        1.89653   0.00016  -0.00025   0.00109   0.00081   1.89734
    A6        1.89544   0.00017   0.00044   0.00010   0.00055   1.89599
    A7        1.88700   0.00005  -0.00069   0.00146   0.00075   1.88775
    A8        1.92287   0.00011   0.00040  -0.00014   0.00024   1.92311
    A9        1.88264  -0.00048   0.00015  -0.00264  -0.00249   1.88016
   A10        2.09016   0.00062  -0.00048   0.00090   0.00042   2.09059
   A11        2.13824  -0.00107   0.00063  -0.00228  -0.00165   2.13659
   A12        2.05223   0.00043   0.00031  -0.00052  -0.00022   2.05202
   A13        1.91645  -0.00023   0.00063  -0.00082  -0.00019   1.91625
   A14        1.89727  -0.00013   0.00040  -0.00085  -0.00046   1.89681
   A15        1.94583   0.00014   0.00002   0.00117   0.00119   1.94701
   A16        1.91240   0.00016  -0.00041   0.00042   0.00001   1.91241
   A17        1.90590   0.00015  -0.00052   0.00094   0.00042   1.90632
   A18        1.88557  -0.00008  -0.00013  -0.00086  -0.00099   1.88458
   A19        1.90981   0.00043   0.00167  -0.00201  -0.00033   1.90948
   A20        1.89541  -0.00037  -0.00087  -0.00008  -0.00094   1.89447
   A21        1.97260   0.00023  -0.00099   0.00306   0.00206   1.97467
   A22        1.88653  -0.00025   0.00029  -0.00186  -0.00157   1.88496
   A23        1.89313  -0.00010  -0.00001   0.00040   0.00039   1.89352
   A24        1.90456   0.00003  -0.00005   0.00028   0.00023   1.90479
    D1       -2.95402   0.00046  -0.00470   0.00239  -0.00235  -2.95636
    D2        3.10117   0.00139   0.01572   0.00298   0.01871   3.11988
    D3        0.17338   0.00077   0.01102   0.00536   0.01636   0.18974
    D4       -1.40874   0.00049  -0.00310   0.06993   0.06683  -1.34190
    D5        0.64690   0.00023  -0.00230   0.06651   0.06422   0.71112
    D6        2.76287   0.00016  -0.00361   0.06880   0.06519   2.82806
    D7        1.74685   0.00018  -0.01859   0.06699   0.04840   1.79525
    D8       -2.48070  -0.00008  -0.01779   0.06357   0.04578  -2.43492
    D9       -0.36473  -0.00015  -0.01910   0.06586   0.04676  -0.31798
   D10        0.97892   0.00005  -0.00111   0.00260   0.00151   0.98043
   D11        3.02250  -0.00034  -0.00082   0.00011  -0.00071   3.02180
   D12        1.81241   0.00054   0.00466  -0.00241   0.00223   1.81464
   D13       -2.37340   0.00068   0.00355   0.00018   0.00374  -2.36967
   D14       -0.32982   0.00029   0.00385  -0.00230   0.00152  -0.32830
   D15       -2.16629  -0.00026   0.00085  -0.00238  -0.00153  -2.16782
   D16        0.97906  -0.00043   0.00085  -0.00238  -0.00153   0.97753
   D17        2.06346   0.00023   0.00084   0.00003   0.00089   2.06435
   D18       -1.07437   0.00006   0.00084   0.00003   0.00089  -1.07348
   D19       -0.06669   0.00003   0.00830  -0.02401  -0.01571  -0.08240
   D20       -3.12979   0.00032  -0.00118   0.00525   0.00407  -3.12572
   D21        3.07877  -0.00015   0.00830  -0.02401  -0.01571   3.06306
   D22        0.01566   0.00014  -0.00118   0.00525   0.00407   0.01973
   D23       -2.60260  -0.00002   0.00246  -0.00382  -0.00137  -2.60396
   D24       -0.51070  -0.00005   0.00257  -0.00432  -0.00175  -0.51245
   D25        1.56597  -0.00014   0.00267  -0.00522  -0.00255   1.56342
   D26        0.61587   0.00025  -0.00681   0.02477   0.01797   0.63384
   D27        2.70777   0.00023  -0.00669   0.02427   0.01758   2.72535
   D28       -1.49875   0.00013  -0.00659   0.02338   0.01679  -1.48196
         Item               Value     Threshold  Converged?
 Maximum Force            0.001887     0.000450     NO 
 RMS     Force            0.000458     0.000300     NO 
 Maximum Displacement     0.129151     0.001800     NO 
 RMS     Displacement     0.024459     0.001200     NO 
 Predicted change in Energy=-6.638858D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.114290   17.138428   54.480712
      9          1           0      -20.176562   17.134674   52.708088
     10          1           0      -21.455153   19.065542   52.768391
     11          1           0      -17.837181   16.352849   53.724067
     12          6           0      -16.156796   17.667586   53.614040
     13          1           0      -15.584621   16.875016   53.119364
     14          1           0      -16.019032   18.608348   53.076470
     15          1           0      -15.778635   17.802583   54.635517
     16          6           0      -22.067643   20.775171   54.557866
     17          1           0      -22.935344   20.514614   55.177060
     18          1           0      -21.636641   21.699302   54.952014
     19          1           0      -22.412540   20.948571   53.530810
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.688177   2.684755   2.087384   1.099101   2.134576
     9  H    3.304180   3.804839   2.084954   1.097174   2.159096
    10  H    2.032803   3.140422   1.008837   2.132266   3.127208
    11  H    4.685198   4.465916   3.992090   2.567524   2.034513
    12  C    5.357163   4.977102   4.941445   3.823294   2.456831
    13  H    6.297724   5.974843   5.742313   4.507102   3.293688
    14  H    5.347880   5.073775   4.972650   4.081093   2.594038
    15  H    5.558927   4.944342   5.378757   4.329498   2.997570
    16  C    1.532849   2.415045   2.420631   3.792770   4.446119
    17  H    2.161378   2.852065   3.024837   4.341396   5.196765
    18  H    2.147258   2.627249   3.226934   4.484901   4.833694
    19  H    2.208022   3.304272   2.562494   4.009791   4.715854
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.104941   2.680325   0.000000
     9  H    3.095123   2.748254   1.773721   0.000000
    10  H    3.266519   4.323245   2.905808   2.316610   0.000000
    11  H    3.149607   1.012386   2.524851   2.667614   4.621876
    12  C    2.795092   1.470217   4.085693   4.154909   5.544546
    13  H    3.768346   2.110133   4.737146   4.617628   6.275725
    14  H    2.471125   2.093594   4.572056   4.426339   5.464004
    15  H    3.220289   2.133521   4.388961   4.847974   6.107707
    16  C    4.128033   5.733091   4.128854   4.500120   2.549548
    17  H    5.040113   6.420862   4.454422   5.013052   3.176863
    18  H    4.271218   6.109255   4.831278   5.291773   3.426053
    19  H    4.375246   6.033895   4.549885   4.496918   2.245812
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.136430   0.000000
    13  H    2.390052   1.095562   0.000000
    14  H    2.968555   1.092242   1.787454   0.000000
    15  H    2.677701   1.097563   1.787943   1.771349   0.000000
    16  C    6.176484   6.744332   7.701303   6.593584   6.956576
    17  H    6.739640   7.516470   8.456590   7.475406   7.672475
    18  H    6.672953   6.933513   7.953571   6.680508   7.042786
    19  H    6.487828   7.064426   7.961382   6.823489   7.424710
                   16         17         18         19
    16  C    0.000000
    17  H    1.097358   0.000000
    18  H    1.093222   1.772219   0.000000
    19  H    1.097208   1.780949   1.784779   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.908020   -0.140260    0.223369
      2          8           0        1.421951   -0.879860    1.073366
      3          7           0        1.274051    0.925143   -0.260718
      4          6           0       -0.073618    1.245921    0.189708
      5          6           0       -1.098379    0.187813   -0.181651
      6          8           0       -0.769565   -0.786109   -0.860762
      7          7           0       -2.342422    0.374800    0.256507
      8          1           0       -0.065193    1.345411    1.284265
      9          1           0       -0.362253    2.216927   -0.231751
     10          1           0        1.641569    1.408018   -1.066642
     11          1           0       -2.548215    1.154857    0.868133
     12          6           0       -3.425627   -0.581615   -0.014561
     13          1           0       -4.381809   -0.050734   -0.078879
     14          1           0       -3.220701   -1.082562   -0.963271
     15          1           0       -3.490485   -1.349533    0.766937
     16          6           0        3.307370   -0.385072   -0.352404
     17          1           0        4.062626   -0.059889    0.374258
     18          1           0        3.434030   -1.458888   -0.513675
     19          1           0        3.483351    0.143811   -1.297486
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2535623      0.8336913      0.7888198
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.3930970881 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2107 LenP2D=   10356.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.01D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992   -0.004075    0.000109    0.000144 Ang=  -0.47 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277638.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.456955609     A.U. after   11 cycles
            NFock= 11  Conv=0.86D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2107 LenP2D=   10356.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1          -0.000200516   -0.000668755   -0.000172367
      9        1          -0.000026853   -0.000357134   -0.000064364
     10        1          -0.000759654   -0.000075258   -0.001167765
     11        1          -0.000203558   -0.001008183    0.000232675
     12        6          -0.000496089   -0.000089196    0.000081588
     13        1          -0.000114792   -0.000080918   -0.000123343
     14        1          -0.000104632    0.000344193   -0.000063679
     15        1           0.000065142    0.000067405    0.000395564
     16        6           0.000117848   -0.000665699   -0.000445604
     17        1           0.000225356    0.000189180    0.000251918
     18        1          -0.000029321    0.000166237    0.000063028
     19        1          -0.000085315    0.000098590    0.000172976
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001167765 RMS     0.000301674

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001340200 RMS     0.000343500
 Search for a local minimum.
 Step number   9 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9
 DE= -9.25D-05 DEPred=-6.64D-05 R= 1.39D+00
 TightC=F SS=  1.41D+00  RLast= 1.47D-01 DXNew= 4.0363D+00 4.4090D-01
 Trust test= 1.39D+00 RLast= 1.47D-01 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00066   0.00696   0.00737   0.01388   0.02379
     Eigenvalues ---    0.02843   0.03935   0.06846   0.07183   0.07330
     Eigenvalues ---    0.07359   0.07596   0.10147   0.10631   0.15672
     Eigenvalues ---    0.15888   0.15964   0.15999   0.16011   0.16231
     Eigenvalues ---    0.16586   0.17061   0.24095   0.25303   0.28592
     Eigenvalues ---    0.36631   0.36924   0.37148   0.37233   0.37235
     Eigenvalues ---    0.37254   0.37339   0.37734   0.37936   0.47828
     Eigenvalues ---    0.536871000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6
 RFO step:  Lambda=-1.56418938D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.81649   -1.39348   -0.66266    0.23966
 Iteration  1 RMS(Cart)=  0.07388332 RMS(Int)=  0.00727974
 Iteration  2 RMS(Cart)=  0.00783107 RMS(Int)=  0.00016012
 Iteration  3 RMS(Cart)=  0.00007818 RMS(Int)=  0.00014914
 Iteration  4 RMS(Cart)=  0.00000114 RMS(Int)=  0.00014914
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00014914
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541   0.00000   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008  -0.00003   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403   0.00008   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631   0.00015   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636  -0.00008   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335  -0.00012   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257  -0.00076   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525  -0.00024   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037  -0.00098   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449  -0.00015   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587  -0.00097   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292  -0.00046   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916  -0.00034   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657  -0.00033   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00002   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00001   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434   0.00011   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461  -0.00052   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321  -0.00043   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469   0.00051   0.00000   0.00000   0.00000 101.30469
    R1        2.89666  -0.00031  -0.00068  -0.00097  -0.00146   2.89521
    R2        1.90643   0.00134   0.00320  -0.00035   0.00265   1.90908
    R3        2.07700   0.00026   0.00190  -0.00066   0.00120   2.07820
    R4        2.07336   0.00026   0.00136  -0.00027   0.00112   2.07448
    R5        1.91313   0.00105   0.00385  -0.00088   0.00297   1.91610
    R6        2.77831  -0.00058   0.00015  -0.00078  -0.00064   2.77767
    R7        2.07031   0.00005   0.00087  -0.00042   0.00046   2.07077
    R8        2.06404   0.00031   0.00117  -0.00036   0.00081   2.06485
    R9        2.07409   0.00040   0.00196  -0.00011   0.00185   2.07594
   R10        2.07371  -0.00008   0.00023  -0.00098  -0.00075   2.07296
   R11        2.06589   0.00015   0.00099   0.00099   0.00198   2.06787
   R12        2.07342  -0.00012   0.00014  -0.00066  -0.00052   2.07290
    A1        2.12415  -0.00042  -0.00090  -0.00219  -0.00331   2.12084
    A2        2.01095   0.00013   0.00140   0.00220   0.00330   2.01425
    A3        2.09462   0.00048  -0.00012   0.00119   0.00149   2.09611
    A4        2.06991   0.00006  -0.00018  -0.00200  -0.00186   2.06804
    A5        1.89734   0.00023   0.00365  -0.00123   0.00250   1.89984
    A6        1.89599   0.00010  -0.00024   0.00048   0.00021   1.89620
    A7        1.88775   0.00013   0.00405  -0.00002   0.00409   1.89184
    A8        1.92311   0.00013  -0.00134   0.00043  -0.00086   1.92225
    A9        1.88016  -0.00035  -0.00658   0.00033  -0.00627   1.87388
   A10        2.09059   0.00044   0.00223  -0.00060   0.00096   2.09154
   A11        2.13659  -0.00077  -0.00518   0.00059  -0.00525   2.13134
   A12        2.05202   0.00031  -0.00049   0.00004  -0.00110   2.05091
   A13        1.91625  -0.00016  -0.00156   0.00079  -0.00077   1.91549
   A14        1.89681  -0.00016  -0.00178  -0.00062  -0.00240   1.89441
   A15        1.94701  -0.00004   0.00191  -0.00095   0.00096   1.94797
   A16        1.91241   0.00016   0.00108  -0.00008   0.00099   1.91340
   A17        1.90632   0.00016   0.00201   0.00012   0.00213   1.90845
   A18        1.88458   0.00005  -0.00167   0.00075  -0.00093   1.88365
   A19        1.90948  -0.00009  -0.00323  -0.00248  -0.00573   1.90375
   A20        1.89447   0.00003  -0.00018   0.00067   0.00046   1.89493
   A21        1.97467   0.00033   0.00558   0.00302   0.00860   1.98327
   A22        1.88496  -0.00020  -0.00381  -0.00262  -0.00645   1.87851
   A23        1.89352   0.00003   0.00099   0.00140   0.00240   1.89592
   A24        1.90479  -0.00012   0.00024  -0.00025  -0.00004   1.90476
    D1       -2.95636   0.00011  -0.00260   0.00470   0.00224  -2.95413
    D2        3.11988   0.00009   0.00374  -0.00234   0.00133   3.12121
    D3        0.18974   0.00008   0.00114   0.00236   0.00357   0.19331
    D4       -1.34190   0.00026   0.11939   0.09069   0.21003  -1.13187
    D5        0.71112  -0.00001   0.11288   0.08654   0.19937   0.91048
    D6        2.82806   0.00007   0.11668   0.08866   0.20531   3.03337
    D7        1.79525   0.00029   0.11571   0.09301   0.20873   2.00398
    D8       -2.43492   0.00002   0.10920   0.08885   0.19807  -2.23685
    D9       -0.31798   0.00009   0.11299   0.09097   0.20401  -0.11397
   D10        0.98043   0.00027   0.00785  -0.00088   0.00693   0.98735
   D11        3.02180   0.00004   0.00185  -0.00090   0.00095   3.02274
   D12        1.81464   0.00017   0.00240  -0.00426  -0.00180   1.81284
   D13       -2.36967   0.00033   0.01025  -0.00514   0.00512  -2.36454
   D14       -0.32830   0.00010   0.00426  -0.00516  -0.00086  -0.32915
   D15       -2.16782  -0.00013  -0.00759   0.00157  -0.00600  -2.17383
   D16        0.97753  -0.00020  -0.00759   0.00157  -0.00600   0.97153
   D17        2.06435   0.00014  -0.00125   0.00094  -0.00036   2.06399
   D18       -1.07348   0.00006  -0.00125   0.00094  -0.00036  -1.07384
   D19       -0.08240   0.00012  -0.03970   0.00441  -0.03530  -0.11770
   D20       -3.12572   0.00027   0.01283   0.00411   0.01697  -3.10876
   D21        3.06306   0.00004  -0.03970   0.00441  -0.03530   3.02776
   D22        0.01973   0.00019   0.01283   0.00411   0.01697   0.03669
   D23       -2.60396   0.00001  -0.00756   0.01241   0.00489  -2.59907
   D24       -0.51245   0.00001  -0.00826   0.01240   0.00418  -0.50826
   D25        1.56342  -0.00006  -0.01029   0.01234   0.00209   1.56551
   D26        0.63384   0.00015   0.04379   0.01215   0.05588   0.68972
   D27        2.72535   0.00015   0.04308   0.01214   0.05518   2.78053
   D28       -1.48196   0.00008   0.04105   0.01208   0.05308  -1.42888
         Item               Value     Threshold  Converged?
 Maximum Force            0.001340     0.000450     NO 
 RMS     Force            0.000305     0.000300     NO 
 Maximum Displacement     0.355439     0.001800     NO 
 RMS     Displacement     0.075807     0.001200     NO 
 Predicted change in Energy=-8.250755D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.116980   17.132318   54.476792
      9          1           0      -20.175885   17.134759   52.707134
     10          1           0      -21.453769   19.065541   52.765911
     11          1           0      -17.834500   16.354701   53.754982
     12          6           0      -16.159312   17.675592   53.634874
     13          1           0      -15.577871   16.894177   53.132775
     14          1           0      -16.023938   18.626182   53.113356
     15          1           0      -15.792071   17.798641   54.662874
     16          6           0      -22.066968   20.775234   54.563264
     17          1           0      -22.826473   20.619672   55.339327
     18          1           0      -21.579670   21.734247   54.763924
     19          1           0      -22.567081   20.823113   53.588149
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.693284   2.691769   2.089674   1.099737   2.138084
     9  H    3.304851   3.805542   2.085554   1.097767   2.158918
    10  H    2.034815   3.142182   1.010241   2.132261   3.126551
    11  H    4.679627   4.452857   3.993986   2.570593   2.036359
    12  C    5.347865   4.963514   4.937139   3.820798   2.452988
    13  H    6.291821   5.965953   5.740956   4.508587   3.289993
    14  H    5.328973   5.047759   4.963100   4.075630   2.585058
    15  H    5.547536   4.927956   5.371850   4.323163   2.995702
    16  C    1.532078   2.412155   2.422476   3.793835   4.446827
    17  H    2.156192   2.767413   3.102591   4.398617   5.205461
    18  H    2.147696   2.683244   3.173767   4.441462   4.771891
    19  H    2.213126   3.320165   2.553569   4.008458   4.774793
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.109862   2.682026   0.000000
     9  H    3.094894   2.747922   1.770640   0.000000
    10  H    3.265744   4.322489   2.907141   2.316109   0.000000
    11  H    3.150452   1.013958   2.517025   2.681149   4.628825
    12  C    2.788906   1.469880   4.082538   4.157651   5.542412
    13  H    3.758742   2.109469   4.739895   4.623936   6.274997
    14  H    2.454302   2.091874   4.565477   4.430352   5.458646
    15  H    3.221537   2.134649   4.379892   4.845976   6.103960
    16  C    4.128813   5.733497   4.132889   4.502718   2.555296
    17  H    5.020504   6.425814   4.499662   5.108687   3.304862
    18  H    4.185181   6.058172   4.837319   5.230324   3.336150
    19  H    4.481836   6.084793   4.518257   4.483074   2.237095
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.136688   0.000000
    13  H    2.402196   1.095803   0.000000
    14  H    2.974801   1.092670   1.788628   0.000000
    15  H    2.660967   1.098540   1.790290   1.771890   0.000000
    16  C    6.173185   6.735732   7.695276   6.575627   6.945816
    17  H    6.754253   7.484906   8.443365   7.429902   7.609115
    18  H    6.632027   6.864963   7.880895   6.576519   6.999679
    19  H    6.510903   7.139228   8.030750   6.918428   7.496881
                   16         17         18         19
    16  C    0.000000
    17  H    1.096961   0.000000
    18  H    1.094271   1.768582   0.000000
    19  H    1.096930   1.781937   1.785383   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.906055   -0.140261    0.222403
      2          8           0        1.418096   -0.882201    1.069272
      3          7           0        1.273872    0.927478   -0.258865
      4          6           0       -0.074012    1.248215    0.190946
      5          6           0       -1.099466    0.192506   -0.185295
      6          8           0       -0.770864   -0.779470   -0.867291
      7          7           0       -2.343856    0.379380    0.251924
      8          1           0       -0.068090    1.351627    1.285794
      9          1           0       -0.361779    2.221023   -0.228492
     10          1           0        1.641256    1.413178   -1.064912
     11          1           0       -2.545001    1.140203    0.891299
     12          6           0       -3.417853   -0.589429   -0.009776
     13          1           0       -4.377757   -0.066435   -0.086237
     14          1           0       -3.202572   -1.101014   -0.950979
     15          1           0       -3.479260   -1.348945    0.781524
     16          6           0        3.306360   -0.387611   -0.347885
     17          1           0        4.045858   -0.270145    0.453780
     18          1           0        3.361331   -1.422042   -0.700533
     19          1           0        3.571540    0.287401   -1.170863
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2426327      0.8352053      0.7897716
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.4653628432 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10351.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.04D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989   -0.004774    0.000307    0.000254 Ang=  -0.55 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277666.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.457097192     A.U. after   12 cycles
            NFock= 12  Conv=0.84D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10351.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1           0.000007314    0.000067005   -0.000101461
      9        1           0.000066857    0.000115900   -0.000038892
     10        1          -0.000366628   -0.000295402    0.000072699
     11        1          -0.000043890    0.000223830   -0.000598146
     12        6           0.000153832   -0.000106329   -0.000166453
     13        1           0.000040410    0.000141878    0.000059358
     14        1          -0.000056341   -0.000105445    0.000044805
     15        1          -0.000092336   -0.000149760   -0.000099881
     16        6           0.000025485   -0.000052308   -0.000036900
     17        1           0.000442393    0.000038153   -0.000081581
     18        1           0.000022642    0.000307140   -0.000109206
     19        1           0.000155827    0.000016518    0.000062219
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000598146 RMS     0.000142655

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000864954 RMS     0.000223046
 Search for a local minimum.
 Step number  10 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10
 DE= -1.42D-04 DEPred=-8.25D-05 R= 1.72D+00
 TightC=F SS=  1.41D+00  RLast= 5.13D-01 DXNew= 4.0363D+00 1.5386D+00
 Trust test= 1.72D+00 RLast= 5.13D-01 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00034   0.00641   0.00738   0.01486   0.02268
     Eigenvalues ---    0.02861   0.04421   0.06798   0.07220   0.07321
     Eigenvalues ---    0.07459   0.07615   0.10165   0.10631   0.15624
     Eigenvalues ---    0.15873   0.15955   0.16006   0.16012   0.16244
     Eigenvalues ---    0.16665   0.16889   0.24436   0.25346   0.28530
     Eigenvalues ---    0.36680   0.36912   0.37084   0.37216   0.37236
     Eigenvalues ---    0.37258   0.37340   0.37647   0.38108   0.47814
     Eigenvalues ---    0.554561000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-8.98137228D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.49167   -4.09316    2.11413    0.61820   -0.13084
 Iteration  1 RMS(Cart)=  0.07528028 RMS(Int)=  0.00981987
 Iteration  2 RMS(Cart)=  0.01291586 RMS(Int)=  0.00025019
 Iteration  3 RMS(Cart)=  0.00023397 RMS(Int)=  0.00015587
 New curvilinear step failed, DQL= 6.21D-07 SP=-2.97D-02.
 ITry= 1 IFail=1 DXMaxC= 4.47D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07517489 RMS(Int)=  0.00839705
 Iteration  2 RMS(Cart)=  0.01069188 RMS(Int)=  0.00019724
 Iteration  3 RMS(Cart)=  0.00015439 RMS(Int)=  0.00015582
 New curvilinear step failed, DQL= 2.78D-07 SP=-2.36D-02.
 ITry= 2 IFail=1 DXMaxC= 4.29D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07430160 RMS(Int)=  0.00744468
 Iteration  2 RMS(Cart)=  0.00877531 RMS(Int)=  0.00017292
 Iteration  3 RMS(Cart)=  0.00009991 RMS(Int)=  0.00015578
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00015578
 ITry= 3 IFail=0 DXMaxC= 4.11D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541   0.00061   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008   0.00033   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403  -0.00009   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631   0.00013   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636   0.00001   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335  -0.00009   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257  -0.00016   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525  -0.00006   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037   0.00000   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449  -0.00022   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587  -0.00009   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292  -0.00005   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916   0.00017   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657   0.00016   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393  -0.00014   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00001   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434   0.00024   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461  -0.00016   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321  -0.00017   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469  -0.00086   0.00000   0.00000   0.00000 101.30469
    R1        2.89521  -0.00021  -0.00164  -0.00014  -0.00188   2.89333
    R2        1.90908   0.00005   0.00120   0.00023   0.00148   1.91055
    R3        2.07820  -0.00012  -0.00024   0.00030   0.00002   2.07822
    R4        2.07448  -0.00005   0.00051   0.00013   0.00062   2.07510
    R5        1.91610  -0.00029   0.00048   0.00055   0.00092   1.91702
    R6        2.77767  -0.00001  -0.00207   0.00218  -0.00032   2.77735
    R7        2.07077  -0.00011  -0.00049   0.00045  -0.00014   2.07063
    R8        2.06485  -0.00012   0.00011  -0.00015  -0.00001   2.06484
    R9        2.07594  -0.00014   0.00061  -0.00010   0.00053   2.07647
   R10        2.07296  -0.00037  -0.00150  -0.00061  -0.00199   2.07097
   R11        2.06787   0.00026   0.00149   0.00123   0.00248   2.07035
   R12        2.07290  -0.00013  -0.00111   0.00017  -0.00097   2.07193
    A1        2.12084  -0.00020  -0.00355   0.00045  -0.00299   2.11786
    A2        2.01425   0.00010   0.00301  -0.00042   0.00290   2.01716
    A3        2.09611   0.00011   0.00384  -0.00126   0.00266   2.09877
    A4        2.06804  -0.00007  -0.00309   0.00300  -0.00079   2.06726
    A5        1.89984   0.00018   0.00186   0.00054   0.00224   1.90208
    A6        1.89620  -0.00014  -0.00044  -0.00010  -0.00052   1.89568
    A7        1.89184  -0.00010   0.00344  -0.00125   0.00243   1.89427
    A8        1.92225   0.00009  -0.00158   0.00026  -0.00140   1.92085
    A9        1.87388   0.00004  -0.00336   0.00059  -0.00288   1.87100
   A10        2.09154  -0.00024  -0.00033  -0.00111  -0.00042   2.09112
   A11        2.13134   0.00033  -0.00276   0.00229  -0.00014   2.13120
   A12        2.05091  -0.00006  -0.00029  -0.00075  -0.00011   2.05081
   A13        1.91549   0.00019   0.00053   0.00115   0.00145   1.91694
   A14        1.89441  -0.00006  -0.00173  -0.00023  -0.00192   1.89249
   A15        1.94797  -0.00015  -0.00171   0.00093  -0.00097   1.94700
   A16        1.91340  -0.00004   0.00081  -0.00056   0.00037   1.91377
   A17        1.90845  -0.00006   0.00122  -0.00101   0.00042   1.90887
   A18        1.88365   0.00010   0.00091  -0.00034   0.00063   1.88428
   A19        1.90375  -0.00021  -0.00430   0.00097  -0.00352   1.90023
   A20        1.89493   0.00021   0.00145  -0.00106   0.00060   1.89553
   A21        1.98327  -0.00006   0.00557  -0.00199   0.00398   1.98725
   A22        1.87851  -0.00001  -0.00515   0.00100  -0.00435   1.87416
   A23        1.89592   0.00021   0.00266   0.00264   0.00476   1.90068
   A24        1.90476  -0.00013  -0.00086  -0.00141  -0.00198   1.90277
    D1       -2.95413  -0.00029  -0.00243  -0.00982  -0.01034  -2.96447
    D2        3.12121  -0.00082  -0.01721  -0.00429  -0.02063   3.10057
    D3        0.19331  -0.00047  -0.01964  -0.01411  -0.03097   0.16233
    D4       -1.13187   0.00002   0.13029   0.08512   0.19844  -0.93344
    D5        0.91048   0.00000   0.12259   0.08626   0.19165   1.10213
    D6        3.03337  -0.00005   0.12627   0.08237   0.19220  -3.05761
    D7        2.00398   0.00020   0.14726   0.08934   0.21869   2.22267
    D8       -2.23685   0.00019   0.13956   0.09048   0.21191  -2.02494
    D9       -0.11397   0.00013   0.14324   0.08659   0.21246   0.09849
   D10        0.98735   0.00029   0.00558  -0.00120   0.00466   0.99201
   D11        3.02274   0.00036   0.00237  -0.00026   0.00217   3.02492
   D12        1.81284   0.00001   0.00330   0.00915   0.01057   1.82341
   D13       -2.36454  -0.00003   0.00888   0.00795   0.01523  -2.34931
   D14       -0.32915   0.00004   0.00567   0.00889   0.01274  -0.31641
   D15       -2.17383   0.00007  -0.00467   0.00019  -0.00455  -2.17837
   D16        0.97153   0.00019  -0.00467   0.00019  -0.00455   0.96698
   D17        2.06399   0.00003  -0.00177   0.00006  -0.00170   2.06230
   D18       -1.07384   0.00015  -0.00177   0.00006  -0.00170  -1.07554
   D19       -0.11770   0.00029   0.00578  -0.00055   0.00537  -0.11233
   D20       -3.10876   0.00002   0.01384  -0.00395   0.01065  -3.09811
   D21        3.02776   0.00042   0.00578  -0.00055   0.00537   3.03312
   D22        0.03669   0.00015   0.01384  -0.00395   0.01065   0.04734
   D23       -2.59907   0.00014   0.01531   0.01560   0.02775  -2.57133
   D24       -0.50826   0.00018   0.01557   0.01547   0.02789  -0.48037
   D25        1.56551   0.00018   0.01454   0.01547   0.02687   1.59238
   D26        0.68972  -0.00011   0.02303   0.01232   0.03294   0.72265
   D27        2.78053  -0.00007   0.02328   0.01218   0.03308   2.81361
   D28       -1.42888  -0.00007   0.02226   0.01218   0.03206  -1.39682
         Item               Value     Threshold  Converged?
 Maximum Force            0.000490     0.000450     NO 
 RMS     Force            0.000178     0.000300     YES
 Maximum Displacement     0.410552     0.001800     NO 
 RMS     Displacement     0.077759     0.001200     NO 
 Predicted change in Energy=-4.041504D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.118257   17.128098   54.473604
      9          1           0      -20.174991   17.136200   52.705499
     10          1           0      -21.460465   19.058995   52.767225
     11          1           0      -17.835407   16.353745   53.750402
     12          6           0      -16.159893   17.675988   53.648113
     13          1           0      -15.575868   16.913885   53.120152
     14          1           0      -16.027251   18.644344   53.159637
     15          1           0      -15.794712   17.764489   54.680690
     16          6           0      -22.045643   20.792935   54.555110
     17          1           0      -22.680548   20.778626   55.448255
     18          1           0      -21.514177   21.750940   54.546670
     19          1           0      -22.683026   20.730036   53.665211
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.697045   2.696862   2.091306   1.099746   2.139887
     9  H    3.304943   3.805917   2.085424   1.098095   2.158146
    10  H    2.036978   3.144480   1.011022   2.132407   3.130766
    11  H    4.680575   4.454988   3.993715   2.570063   2.036515
    12  C    5.344665   4.957533   4.936547   3.820400   2.452740
    13  H    6.287984   5.964120   5.737259   4.508078   3.285388
    14  H    5.309087   5.018582   4.954570   4.071200   2.576814
    15  H    5.556667   4.934287   5.379544   4.324928   3.005238
    16  C    1.531084   2.409273   2.423818   3.794164   4.438211
    17  H    2.151948   2.692667   3.174817   4.457074   5.200295
    18  H    2.148236   2.745635   3.104988   4.380578   4.692568
    19  H    2.214607   3.320445   2.559087   4.015784   4.825504
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.112778   2.682509   0.000000
     9  H    3.093693   2.747516   1.769033   0.000000
    10  H    3.272715   4.325600   2.905446   2.313740   0.000000
    11  H    3.150904   1.014444   2.516753   2.679125   4.628829
    12  C    2.788843   1.469710   4.080473   4.159435   5.548399
    13  H    3.748049   2.110308   4.744578   4.623126   6.273319
    14  H    2.438076   2.090325   4.556516   4.436721   5.463125
    15  H    3.243651   2.134034   4.375034   4.845923   6.118648
    16  C    4.112966   5.726190   4.141556   4.504677   2.558420
    17  H    4.970883   6.422171   4.565263   5.202672   3.410814
    18  H    4.082595   5.989589   4.829554   5.145790   3.227364
    19  H    4.567684   6.128105   4.495052   4.486306   2.256859
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.136852   0.000000
    13  H    2.411740   1.095732   0.000000
    14  H    2.977462   1.092665   1.788797   0.000000
    15  H    2.649542   1.098820   1.790725   1.772519   0.000000
    16  C    6.170903   6.721611   7.678810   6.541011   6.947042
    17  H    6.777733   7.442164   8.416220   7.352502   7.555720
    18  H    6.580053   6.788298   7.790736   6.456094   6.972950
    19  H    6.531354   7.202691   8.085282   6.993215   7.567994
                   16         17         18         19
    16  C    0.000000
    17  H    1.095909   0.000000
    18  H    1.095582   1.765975   0.000000
    19  H    1.096418   1.783707   1.784774   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.906827   -0.132734    0.229787
      2          8           0        1.417449   -0.872476    1.077759
      3          7           0        1.274424    0.932288   -0.257179
      4          6           0       -0.075349    1.252438    0.187355
      5          6           0       -1.097952    0.193764   -0.188316
      6          8           0       -0.765701   -0.780074   -0.865873
      7          7           0       -2.343980    0.380174    0.244416
      8          1           0       -0.074415    1.364925    1.281333
      9          1           0       -0.363805    2.222580   -0.238589
     10          1           0        1.646558    1.423204   -1.058854
     11          1           0       -2.548847    1.146226    0.877101
     12          6           0       -3.412368   -0.597534   -0.005944
     13          1           0       -4.371229   -0.079513   -0.119380
     14          1           0       -3.176438   -1.139322   -0.925031
     15          1           0       -3.488219   -1.330277    0.809372
     16          6           0        3.297359   -0.399428   -0.352891
     17          1           0        4.013862   -0.497905    0.470480
     18          1           0        3.275850   -1.357233   -0.884349
     19          1           0        3.648486    0.381450   -1.037778
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2203790      0.8372159      0.7913666
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.5598921821 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10349.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.05D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001096    0.000305    0.000262 Ang=  -0.13 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277584.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.457214899     A.U. after   12 cycles
            NFock= 12  Conv=0.87D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10349.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1           0.000123583    0.000350563    0.000084042
      9        1           0.000069497    0.000274660   -0.000011287
     10        1          -0.000053081   -0.000169967    0.000734025
     11        1           0.000078297    0.000613064   -0.000588301
     12        6           0.000239048   -0.000036527   -0.000132031
     13        1           0.000129296    0.000096483    0.000039615
     14        1          -0.000032389   -0.000196524    0.000045019
     15        1          -0.000069786   -0.000194446   -0.000267523
     16        6          -0.000193695    0.000400749    0.000537904
     17        1           0.000204302   -0.000135671   -0.000285927
     18        1           0.000113847    0.000133681   -0.000309013
     19        1           0.000099421   -0.000135501   -0.000250810
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000734025 RMS     0.000214823

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001070603 RMS     0.000276245
 Search for a local minimum.
 Step number  11 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11
 DE= -1.18D-04 DEPred=-4.04D-05 R= 2.91D+00
 TightC=F SS=  1.41D+00  RLast= 5.09D-01 DXNew= 4.0363D+00 1.5265D+00
 Trust test= 2.91D+00 RLast= 5.09D-01 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00028   0.00571   0.00738   0.01004   0.02337
     Eigenvalues ---    0.02790   0.03314   0.06761   0.07190   0.07333
     Eigenvalues ---    0.07580   0.07633   0.10171   0.10645   0.15700
     Eigenvalues ---    0.15847   0.15965   0.16010   0.16032   0.16214
     Eigenvalues ---    0.16530   0.16831   0.24332   0.25870   0.28586
     Eigenvalues ---    0.36628   0.36907   0.37034   0.37173   0.37235
     Eigenvalues ---    0.37264   0.37324   0.37743   0.37856   0.47742
     Eigenvalues ---    0.549381000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-1.24921041D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.44711   -2.89922    2.59038   -0.95946   -0.17881
 Iteration  1 RMS(Cart)=  0.04338712 RMS(Int)=  0.00185542
 Iteration  2 RMS(Cart)=  0.00195095 RMS(Int)=  0.00006275
 Iteration  3 RMS(Cart)=  0.00000257 RMS(Int)=  0.00006272
 Iteration  4 RMS(Cart)=  0.00000056 RMS(Int)=  0.00006272
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541   0.00023   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008   0.00005   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403  -0.00036   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631   0.00002   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636   0.00026   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335   0.00002   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257   0.00014   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525  -0.00001   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037   0.00070   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449  -0.00003   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587   0.00042   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292   0.00029   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916   0.00028   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657   0.00029   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393  -0.00012   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00001   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434   0.00013   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461   0.00007   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321  -0.00001   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469  -0.00107   0.00000   0.00000   0.00000 101.30469
    R1        2.89333   0.00006  -0.00073   0.00054  -0.00009   2.89323
    R2        1.91055  -0.00063  -0.00099  -0.00010  -0.00107   1.90948
    R3        2.07822  -0.00015  -0.00102   0.00043  -0.00057   2.07765
    R4        2.07510  -0.00016  -0.00043   0.00005  -0.00043   2.07467
    R5        1.91702  -0.00069  -0.00168   0.00013  -0.00154   1.91548
    R6        2.77735   0.00017   0.00119  -0.00167  -0.00047   2.77688
    R7        2.07063  -0.00002  -0.00037   0.00038   0.00001   2.07065
    R8        2.06484  -0.00020  -0.00086   0.00030  -0.00056   2.06427
    R9        2.07647  -0.00029  -0.00115   0.00014  -0.00101   2.07546
   R10        2.07097  -0.00035  -0.00161  -0.00083  -0.00243   2.06853
   R11        2.07035   0.00017   0.00136   0.00015   0.00151   2.07186
   R12        2.07193   0.00015  -0.00046   0.00103   0.00057   2.07250
    A1        2.11786   0.00047  -0.00015   0.00384   0.00339   2.12125
    A2        2.01716  -0.00047   0.00022  -0.00386  -0.00385   2.01330
    A3        2.09877  -0.00032   0.00060  -0.00025   0.00022   2.09900
    A4        2.06726   0.00001   0.00186   0.00128   0.00294   2.07020
    A5        1.90208   0.00003  -0.00046   0.00027  -0.00017   1.90191
    A6        1.89568  -0.00019  -0.00042  -0.00004  -0.00045   1.89523
    A7        1.89427  -0.00022  -0.00211   0.00017  -0.00196   1.89231
    A8        1.92085   0.00002  -0.00006  -0.00026  -0.00032   1.92053
    A9        1.87100   0.00022   0.00322  -0.00014   0.00310   1.87410
   A10        2.09112  -0.00038  -0.00162   0.00120  -0.00061   2.09051
   A11        2.13120   0.00064   0.00583  -0.00072   0.00492   2.13612
   A12        2.05081  -0.00022   0.00068  -0.00009   0.00040   2.05121
   A13        1.91694   0.00023   0.00264  -0.00055   0.00209   1.91903
   A14        1.89249  -0.00003   0.00009  -0.00141  -0.00131   1.89118
   A15        1.94700  -0.00006  -0.00131   0.00001  -0.00130   1.94570
   A16        1.91377  -0.00009  -0.00085   0.00054  -0.00031   1.91346
   A17        1.90887  -0.00014  -0.00189   0.00051  -0.00137   1.90750
   A18        1.88428   0.00009   0.00128   0.00091   0.00220   1.88648
   A19        1.90023  -0.00002   0.00150   0.00067   0.00218   1.90241
   A20        1.89553   0.00006  -0.00028  -0.00028  -0.00054   1.89500
   A21        1.98725  -0.00039  -0.00376  -0.00195  -0.00573   1.98152
   A22        1.87416   0.00021   0.00138   0.00281   0.00422   1.87838
   A23        1.90068   0.00019   0.00368   0.00026   0.00394   1.90463
   A24        1.90277  -0.00002  -0.00234  -0.00122  -0.00355   1.89922
    D1       -2.96447  -0.00032  -0.01323  -0.00608  -0.01933  -2.98380
    D2        3.10057  -0.00059  -0.01954  -0.00129  -0.02080   3.07977
    D3        0.16233  -0.00040  -0.03277  -0.00737  -0.04013   0.12220
    D4       -0.93344  -0.00011   0.06539   0.02145   0.08682  -0.84662
    D5        1.10213   0.00016   0.06777   0.02501   0.09275   1.19489
    D6       -3.05761  -0.00007   0.06213   0.02194   0.08403  -2.97358
    D7        2.22267  -0.00003   0.08452   0.02275   0.10730   2.32997
    D8       -2.02494   0.00025   0.08690   0.02631   0.11323  -1.91171
    D9        0.09849   0.00001   0.08125   0.02323   0.10451   0.20301
   D10        0.99201   0.00008  -0.00296   0.00041  -0.00261   0.98940
   D11        3.02492   0.00026   0.00038   0.00037   0.00074   3.02565
   D12        1.82341   0.00002   0.01286   0.00580   0.01871   1.84212
   D13       -2.34931  -0.00015   0.00989   0.00621   0.01610  -2.33321
   D14       -0.31641   0.00003   0.01324   0.00617   0.01945  -0.29696
   D15       -2.17837   0.00012   0.00202  -0.00046   0.00159  -2.17678
   D16        0.96698   0.00027   0.00202  -0.00046   0.00159   0.96858
   D17        2.06230  -0.00004  -0.00059  -0.00025  -0.00082   2.06148
   D18       -1.07554   0.00012  -0.00059  -0.00025  -0.00082  -1.07635
   D19       -0.11233   0.00018   0.03314   0.00001   0.03313  -0.07920
   D20       -3.09811  -0.00017  -0.00605  -0.00294  -0.00899  -3.10710
   D21        3.03312   0.00034   0.03314   0.00001   0.03313   3.06625
   D22        0.04734  -0.00001  -0.00605  -0.00294  -0.00899   0.03835
   D23       -2.57133   0.00018   0.03031   0.01264   0.04296  -2.52837
   D24       -0.48037   0.00019   0.03090   0.01213   0.04303  -0.43735
   D25        1.59238   0.00024   0.03176   0.01236   0.04413   1.63651
   D26        0.72265  -0.00014  -0.00780   0.00964   0.00184   0.72449
   D27        2.81361  -0.00013  -0.00722   0.00913   0.00190   2.81551
   D28       -1.39682  -0.00008  -0.00636   0.00936   0.00300  -1.39382
         Item               Value     Threshold  Converged?
 Maximum Force            0.000690     0.000450     NO 
 RMS     Force            0.000238     0.000300     YES
 Maximum Displacement     0.241985     0.001800     NO 
 RMS     Displacement     0.043370     0.001200     NO 
 Predicted change in Energy=-5.079642D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.116608   17.129929   54.474794
      9          1           0      -20.174860   17.137060   52.705140
     10          1           0      -21.473445   19.050211   52.773518
     11          1           0      -17.837715   16.351384   53.721418
     12          6           0      -16.158125   17.668707   53.637107
     13          1           0      -15.584211   16.924658   53.073495
     14          1           0      -16.030524   18.653091   53.181068
     15          1           0      -15.777078   17.717587   54.666010
     16          6           0      -22.027174   20.807697   54.537719
     17          1           0      -22.603171   20.875722   55.466048
     18          1           0      -21.477194   21.748645   54.418617
     19          1           0      -22.718034   20.692493   53.693779
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.695791   2.694807   2.090956   1.099445   2.138214
     9  H    3.304531   3.805653   2.084927   1.097868   2.157743
    10  H    2.036637   3.144964   1.010454   2.133735   3.139040
    11  H    4.686402   4.467812   3.992517   2.567743   2.035494
    12  C    5.351079   4.966204   4.939931   3.822176   2.455839
    13  H    6.287673   5.972701   5.730052   4.502983   3.280138
    14  H    5.298311   5.003640   4.949042   4.067739   2.571668
    15  H    5.589370   4.970354   5.403153   4.338542   3.023958
    16  C    1.531034   2.411482   2.420847   3.791566   4.428281
    17  H    2.152561   2.669817   3.204653   4.484993   5.193790
    18  H    2.148381   2.781548   3.060376   4.339278   4.642280
    19  H    2.210817   3.315811   2.556214   4.012605   4.837224
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.110812   2.681203   0.000000
     9  H    3.093059   2.747451   1.770627   0.000000
    10  H    3.284935   4.332510   2.902212   2.313255   0.000000
    11  H    3.150794   1.013628   2.523304   2.666900   4.626091
    12  C    2.794331   1.469459   4.081862   4.157568   5.559404
    13  H    3.739796   2.111597   4.748516   4.610299   6.268257
    14  H    2.429136   2.088927   4.548608   4.438510   5.472585
    15  H    3.276733   2.132488   4.383313   4.850001   6.148660
    16  C    4.096560   5.717938   4.144900   4.501443   2.551035
    17  H    4.936815   6.419311   4.603970   5.243749   3.443616
    18  H    4.021292   5.944897   4.815276   5.089085   3.160365
    19  H    4.592161   6.136911   4.479873   4.481768   2.256761
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.136228   0.000000
    13  H    2.413861   1.095738   0.000000
    14  H    2.975865   1.092367   1.788365   0.000000
    15  H    2.646695   1.098285   1.789424   1.773262   0.000000
    16  C    6.170628   6.716406   7.663793   6.514801   6.973445
    17  H    6.798746   7.427557   8.402441   7.304856   7.563692
    18  H    6.546932   6.749011   7.733528   6.385937   6.985840
    19  H    6.531731   7.223497   8.091524   7.010337   7.613946
                   16         17         18         19
    16  C    0.000000
    17  H    1.094621   0.000000
    18  H    1.096379   1.768313   0.000000
    19  H    1.096720   1.785415   1.783404   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.909542   -0.126730    0.238552
      2          8           0        1.420367   -0.860988    1.091393
      3          7           0        1.275608    0.933087   -0.257690
      4          6           0       -0.075623    1.253653    0.182092
      5          6           0       -1.095241    0.189833   -0.187101
      6          8           0       -0.759685   -0.788467   -0.856553
      7          7           0       -2.342409    0.376804    0.242087
      8          1           0       -0.077141    1.371875    1.275161
      9          1           0       -0.365290    2.219302   -0.252569
     10          1           0        1.656397    1.428569   -1.051739
     11          1           0       -2.554739    1.163629    0.844802
     12          6           0       -3.415228   -0.595602   -0.008508
     13          1           0       -4.364828   -0.072240   -0.166600
     14          1           0       -3.158500   -1.168298   -0.902586
     15          1           0       -3.523598   -1.299299    0.827731
     16          6           0        3.289132   -0.406702   -0.363456
     17          1           0        3.998354   -0.603166    0.446854
     18          1           0        3.225358   -1.313789   -0.975969
     19          1           0        3.670654    0.413110   -0.984056
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2110540      0.8376480      0.7921060
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.5984910076 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10358.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.05D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001813    0.000128    0.000251 Ang=   0.21 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277583.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.457285951     A.U. after   12 cycles
            NFock= 12  Conv=0.64D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10358.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1           0.000023489    0.000019540    0.000063585
      9        1           0.000012357    0.000017667    0.000006336
     10        1           0.000088919   -0.000038118    0.000168352
     11        1          -0.000014960    0.000003767    0.000101091
     12        6          -0.000073684    0.000019251   -0.000000247
     13        1           0.000097761    0.000006519   -0.000076383
     14        1           0.000013456    0.000031192    0.000036648
     15        1           0.000075829   -0.000062481   -0.000019737
     16        6          -0.000087469    0.000092244    0.000040964
     17        1          -0.000034439    0.000019460    0.000006359
     18        1          -0.000001071   -0.000046779   -0.000000737
     19        1          -0.000157586    0.000016676    0.000038628
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000168352 RMS     0.000048784

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000288380 RMS     0.000082877
 Search for a local minimum.
 Step number  12 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12
 DE= -7.11D-05 DEPred=-5.08D-05 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 2.65D-01 DXNew= 4.0363D+00 7.9419D-01
 Trust test= 1.40D+00 RLast= 2.65D-01 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00025   0.00570   0.00705   0.00947   0.02239
     Eigenvalues ---    0.02800   0.03698   0.06803   0.07066   0.07245
     Eigenvalues ---    0.07335   0.07625   0.10160   0.10623   0.15661
     Eigenvalues ---    0.15909   0.15952   0.16003   0.16021   0.16201
     Eigenvalues ---    0.16546   0.16731   0.23591   0.25120   0.28568
     Eigenvalues ---    0.36610   0.36914   0.37029   0.37091   0.37206
     Eigenvalues ---    0.37235   0.37282   0.37607   0.37898   0.47797
     Eigenvalues ---    0.529781000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-1.59003051D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.10367    0.55880   -0.86908    0.59137   -0.38476
 Iteration  1 RMS(Cart)=  0.06033083 RMS(Int)=  0.00454803
 Iteration  2 RMS(Cart)=  0.00473288 RMS(Int)=  0.00003462
 Iteration  3 RMS(Cart)=  0.00002278 RMS(Int)=  0.00003047
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003047
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541  -0.00029   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008  -0.00001   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403   0.00018   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631   0.00008   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636   0.00004   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335  -0.00005   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257  -0.00007   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525  -0.00007   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037   0.00017   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449   0.00013   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587   0.00010   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292   0.00012   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916   0.00000   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657   0.00003   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00002   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00000   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434  -0.00003   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461   0.00009   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321  -0.00001   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469  -0.00005   0.00000   0.00000   0.00000 101.30469
    R1        2.89323   0.00024  -0.00110   0.00139   0.00033   2.89357
    R2        1.90948  -0.00019   0.00074  -0.00130  -0.00053   1.90895
    R3        2.07765   0.00004  -0.00003  -0.00002  -0.00003   2.07762
    R4        2.07467  -0.00002   0.00033  -0.00054  -0.00023   2.07444
    R5        1.91548   0.00001   0.00031  -0.00049  -0.00017   1.91531
    R6        2.77688   0.00011   0.00014  -0.00018  -0.00004   2.77683
    R7        2.07065   0.00009  -0.00002   0.00033   0.00030   2.07095
    R8        2.06427   0.00001  -0.00008  -0.00014  -0.00022   2.06405
    R9        2.07546   0.00001   0.00017  -0.00031  -0.00013   2.07532
   R10        2.06853   0.00002  -0.00130  -0.00051  -0.00180   2.06673
   R11        2.07186  -0.00004   0.00158   0.00003   0.00161   2.07347
   R12        2.07250   0.00007  -0.00044   0.00061   0.00017   2.07267
    A1        2.12125  -0.00004  -0.00116   0.00067  -0.00063   2.12061
    A2        2.01330   0.00022   0.00109  -0.00071   0.00027   2.01358
    A3        2.09900  -0.00004   0.00142  -0.00119   0.00015   2.09915
    A4        2.07020   0.00001   0.00038   0.00040   0.00066   2.07086
    A5        1.90191  -0.00003   0.00126  -0.00184  -0.00058   1.90133
    A6        1.89523  -0.00003  -0.00022   0.00047   0.00026   1.89549
    A7        1.89231  -0.00007   0.00085  -0.00164  -0.00081   1.89150
    A8        1.92053  -0.00002  -0.00069   0.00096   0.00026   1.92079
    A9        1.87410   0.00004  -0.00125   0.00216   0.00092   1.87501
   A10        2.09051  -0.00002  -0.00038  -0.00014  -0.00060   2.08992
   A11        2.13612   0.00002   0.00087   0.00089   0.00168   2.13780
   A12        2.05121   0.00000   0.00012  -0.00057  -0.00053   2.05068
   A13        1.91903   0.00008   0.00126   0.00031   0.00157   1.92061
   A14        1.89118   0.00000  -0.00109  -0.00050  -0.00159   1.88959
   A15        1.94570   0.00007  -0.00052   0.00060   0.00008   1.94579
   A16        1.91346  -0.00005   0.00001  -0.00034  -0.00033   1.91313
   A17        1.90750  -0.00008  -0.00014  -0.00047  -0.00061   1.90688
   A18        1.88648  -0.00003   0.00046   0.00039   0.00085   1.88733
   A19        1.90241   0.00000  -0.00105  -0.00136  -0.00240   1.90001
   A20        1.89500  -0.00005  -0.00011   0.00042   0.00031   1.89530
   A21        1.98152   0.00014   0.00106   0.00067   0.00173   1.98325
   A22        1.87838   0.00000  -0.00171   0.00124  -0.00048   1.87790
   A23        1.90463  -0.00010   0.00322  -0.00098   0.00223   1.90686
   A24        1.89922   0.00000  -0.00159   0.00007  -0.00151   1.89771
    D1       -2.98380   0.00003  -0.01022   0.00491  -0.00533  -2.98912
    D2        3.07977   0.00021  -0.00890  -0.00104  -0.00993   3.06984
    D3        0.12220   0.00011  -0.01912   0.00387  -0.01525   0.10695
    D4       -0.84662   0.00007   0.12278   0.03382   0.15661  -0.69000
    D5        1.19489   0.00005   0.12010   0.03478   0.15489   1.34978
    D6       -2.97358   0.00011   0.11871   0.03561   0.15432  -2.81925
    D7        2.32997  -0.00001   0.13150   0.03486   0.16636   2.49633
    D8       -1.91171  -0.00003   0.12882   0.03582   0.16464  -1.74708
    D9        0.20301   0.00003   0.12743   0.03665   0.16407   0.36708
   D10        0.98940  -0.00006   0.00197  -0.00338  -0.00143   0.98797
   D11        3.02565  -0.00005   0.00105  -0.00156  -0.00052   3.02514
   D12        1.84212   0.00008   0.01017  -0.00499   0.00519   1.84731
   D13       -2.33321   0.00004   0.01214  -0.00838   0.00375  -2.32945
   D14       -0.29696   0.00005   0.01122  -0.00656   0.00467  -0.29229
   D15       -2.17678   0.00000  -0.00220   0.00348   0.00130  -2.17548
   D16        0.96858   0.00002  -0.00220   0.00348   0.00130   0.96987
   D17        2.06148   0.00001  -0.00080   0.00130   0.00052   2.06200
   D18       -1.07635   0.00003  -0.00080   0.00130   0.00052  -1.07583
   D19       -0.07920  -0.00004   0.00824  -0.00496   0.00326  -0.07593
   D20       -3.10710  -0.00007   0.00418  -0.00689  -0.00271  -3.10981
   D21        3.06625  -0.00001   0.00824  -0.00496   0.00326   3.06952
   D22        0.03835  -0.00004   0.00418  -0.00689  -0.00271   0.03565
   D23       -2.52837   0.00008   0.02130   0.01504   0.03635  -2.49202
   D24       -0.43735   0.00007   0.02140   0.01451   0.03591  -0.40144
   D25        1.63651   0.00007   0.02096   0.01503   0.03599   1.67250
   D26        0.72449   0.00005   0.01738   0.01314   0.03051   0.75500
   D27        2.81551   0.00004   0.01748   0.01260   0.03007   2.84558
   D28       -1.39382   0.00004   0.01704   0.01312   0.03016  -1.36366
         Item               Value     Threshold  Converged?
 Maximum Force            0.000239     0.000450     YES
 RMS     Force            0.000071     0.000300     YES
 Maximum Displacement     0.320470     0.001800     NO 
 RMS     Displacement     0.060443     0.001200     NO 
 Predicted change in Energy=-2.042367D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.116120   17.131161   54.475726
      9          1           0      -20.174953   17.136657   52.705601
     10          1           0      -21.476884   19.047656   52.775345
     11          1           0      -17.838429   16.351336   53.718569
     12          6           0      -16.157495   17.666228   53.633817
     13          1           0      -15.588785   16.941656   53.040051
     14          1           0      -16.035008   18.665011   53.209039
     15          1           0      -15.765886   17.680686   54.659735
     16          6           0      -22.017466   20.815860   54.532423
     17          1           0      -22.475625   20.996666   55.508900
     18          1           0      -21.471188   21.724257   54.249032
     19          1           0      -22.805279   20.633055   53.791526
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.694731   2.693327   2.090527   1.099429   2.137603
     9  H    3.304543   3.805550   2.085020   1.097745   2.157839
    10  H    2.036491   3.144999   1.010171   2.133911   3.141146
    11  H    4.686524   4.468681   3.991915   2.567025   2.035075
    12  C    5.353206   4.968999   4.941119   3.822825   2.456949
    13  H    6.284871   5.976137   5.723366   4.499321   3.274348
    14  H    5.284075   4.983965   4.941755   4.063326   2.565131
    15  H    5.612795   4.995460   5.420453   4.348364   3.038679
    16  C    1.531210   2.411220   2.421208   3.791573   4.424203
    17  H    2.150242   2.622244   3.245478   4.515823   5.173882
    18  H    2.149392   2.839163   2.995858   4.285312   4.591851
    19  H    2.212245   3.304776   2.580181   4.033907   4.887069
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.109893   2.680954   0.000000
     9  H    3.093300   2.747415   1.771110   0.000000
    10  H    3.288172   4.334229   2.901021   2.313397   0.000000
    11  H    3.150545   1.013537   2.523746   2.664992   4.625816
    12  C    2.796252   1.469436   4.082379   4.157163   5.562483
    13  H    3.729004   2.112826   4.753297   4.602480   6.258995
    14  H    2.417395   2.087661   4.540118   4.441673   5.472524
    15  H    3.302887   2.132473   4.388665   4.853296   6.167255
    16  C    4.089091   5.714523   4.146726   4.502074   2.550705
    17  H    4.880237   6.401431   4.645087   5.296343   3.502635
    18  H    3.967538   5.902024   4.794176   5.010836   3.055484
    19  H    4.665827   6.180158   4.467994   4.508065   2.304506
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.135805   0.000000
    13  H    2.422759   1.095899   0.000000
    14  H    2.977422   1.092249   1.788190   0.000000
    15  H    2.635982   1.098214   1.789108   1.773652   0.000000
    16  C    6.169172   6.713191   7.652749   6.493636   6.994840
    17  H    6.803526   7.384207   8.364621   7.225478   7.532423
    18  H    6.507427   6.714270   7.677081   6.323972   7.004971
    19  H    6.558052   7.281481   8.140573   7.074536   7.682664
                   16         17         18         19
    16  C    0.000000
    17  H    1.093668   0.000000
    18  H    1.097231   1.767923   0.000000
    19  H    1.096811   1.786130   1.783208   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.910657   -0.122679    0.242322
      2          8           0        1.421656   -0.854179    1.097630
      3          7           0        1.275857    0.934413   -0.258603
      4          6           0       -0.076129    1.255061    0.178790
      5          6           0       -1.094148    0.188565   -0.187077
      6          8           0       -0.756846   -0.791946   -0.852405
      7          7           0       -2.341902    0.375703    0.240333
      8          1           0       -0.078379    1.375991    1.271546
      9          1           0       -0.366617    2.218775   -0.259293
     10          1           0        1.658853    1.429982   -1.051175
     11          1           0       -2.555644    1.166334    0.837388
     12          6           0       -3.415660   -0.595953   -0.009005
     13          1           0       -4.358049   -0.072159   -0.205317
     14          1           0       -3.140356   -1.194312   -0.880315
     15          1           0       -3.549554   -1.275081    0.843598
     16          6           0        3.285459   -0.411710   -0.366761
     17          1           0        3.953943   -0.767791    0.422190
     18          1           0        3.179693   -1.219638   -1.101596
     19          1           0        3.738880    0.456380   -0.860546
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2049272      0.8380017      0.7925209
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.6175721201 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2107 LenP2D=   10357.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.03D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000851    0.000224    0.000298 Ang=  -0.11 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277596.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.457282803     A.U. after   12 cycles
            NFock= 12  Conv=0.83D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2107 LenP2D=   10357.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1           0.000009214   -0.000095371    0.000010068
      9        1           0.000007221   -0.000043200   -0.000018617
     10        1          -0.000089657    0.000095541   -0.000162006
     11        1          -0.000032739   -0.000108066    0.000139787
     12        6          -0.000089732    0.000005908   -0.000007697
     13        1           0.000069946    0.000007559   -0.000085115
     14        1          -0.000000206    0.000063901    0.000021670
     15        1           0.000040433   -0.000061703    0.000033517
     16        6           0.000155259    0.000378197    0.000080833
     17        1          -0.000226002   -0.000148179    0.000049963
     18        1          -0.000066629   -0.000035769   -0.000080946
     19        1           0.000049742   -0.000267693   -0.000137575
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000378197 RMS     0.000091118

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000585495 RMS     0.000134402
 Search for a local minimum.
 Step number  13 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13
 DE=  3.15D-06 DEPred=-2.04D-05 R=-1.54D-01
 Trust test=-1.54D-01 RLast= 4.01D-01 DXMaxT set to 1.20D+00
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00051   0.00561   0.00687   0.00948   0.02234
     Eigenvalues ---    0.02800   0.03589   0.06795   0.07075   0.07290
     Eigenvalues ---    0.07480   0.07632   0.10156   0.10622   0.15676
     Eigenvalues ---    0.15918   0.15957   0.16001   0.16176   0.16445
     Eigenvalues ---    0.16551   0.16717   0.23721   0.25836   0.28588
     Eigenvalues ---    0.36615   0.36913   0.37020   0.37092   0.37203
     Eigenvalues ---    0.37235   0.37279   0.37601   0.37891   0.47806
     Eigenvalues ---    0.531831000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-3.79687446D-06.
 DidBck=T Rises=F RFO-DIIS coefs:    0.58996    0.59207   -0.54519    0.56944   -0.20627
 Iteration  1 RMS(Cart)=  0.02994283 RMS(Int)=  0.00111579
 Iteration  2 RMS(Cart)=  0.00116037 RMS(Int)=  0.00001756
 Iteration  3 RMS(Cart)=  0.00000126 RMS(Int)=  0.00001753
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001753
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541  -0.00023   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008  -0.00020   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403  -0.00023   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631  -0.00011   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636   0.00016   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335   0.00010   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257   0.00005   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525  -0.00004   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037  -0.00005   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449   0.00013   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587  -0.00005   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292  -0.00004   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916  -0.00003   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657  -0.00002   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00002   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00000   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434   0.00002   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461   0.00002   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321  -0.00007   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469   0.00002   0.00000   0.00000   0.00000 101.30469
    R1        2.89357   0.00001   0.00023   0.00026   0.00045   2.89401
    R2        1.90895   0.00020   0.00004   0.00008   0.00012   1.90907
    R3        2.07762   0.00006   0.00015   0.00001   0.00016   2.07778
    R4        2.07444   0.00004   0.00002   0.00003   0.00006   2.07450
    R5        1.91531   0.00013   0.00007   0.00005   0.00012   1.91543
    R6        2.77683   0.00002  -0.00008   0.00021   0.00013   2.77696
    R7        2.07095   0.00008   0.00002   0.00009   0.00011   2.07106
    R8        2.06405   0.00005   0.00016   0.00000   0.00016   2.06421
    R9        2.07532   0.00004   0.00006   0.00000   0.00006   2.07538
   R10        2.06673   0.00011   0.00086   0.00005   0.00092   2.06765
   R11        2.07347  -0.00004  -0.00088  -0.00001  -0.00089   2.07258
   R12        2.07267   0.00010   0.00028  -0.00005   0.00022   2.07290
    A1        2.12061   0.00051   0.00128  -0.00003   0.00135   2.12196
    A2        2.01358  -0.00059  -0.00119   0.00012  -0.00099   2.01259
    A3        2.09915  -0.00008  -0.00068   0.00047  -0.00019   2.09896
    A4        2.07086   0.00003   0.00016  -0.00021   0.00000   2.07086
    A5        1.90133   0.00003  -0.00009   0.00035   0.00026   1.90159
    A6        1.89549   0.00002   0.00004  -0.00001   0.00003   1.89552
    A7        1.89150   0.00000  -0.00006   0.00011   0.00005   1.89155
    A8        1.92079  -0.00002   0.00017  -0.00030  -0.00013   1.92066
    A9        1.87501  -0.00003  -0.00006  -0.00016  -0.00022   1.87479
   A10        2.08992   0.00003   0.00049  -0.00013   0.00033   2.09025
   A11        2.13780  -0.00006  -0.00082   0.00018  -0.00067   2.13713
   A12        2.05068   0.00003   0.00010   0.00023   0.00030   2.05098
   A13        1.92061   0.00006  -0.00095   0.00085  -0.00010   1.92050
   A14        1.88959  -0.00001   0.00061  -0.00005   0.00056   1.89015
   A15        1.94579   0.00001   0.00028  -0.00006   0.00022   1.94600
   A16        1.91313  -0.00003   0.00015  -0.00033  -0.00018   1.91295
   A17        1.90688  -0.00003   0.00029  -0.00039  -0.00010   1.90678
   A18        1.88733   0.00000  -0.00037  -0.00004  -0.00040   1.88693
   A19        1.90001   0.00008   0.00148  -0.00066   0.00081   1.90082
   A20        1.89530   0.00019  -0.00035   0.00151   0.00116   1.89646
   A21        1.98325  -0.00051  -0.00142  -0.00088  -0.00230   1.98094
   A22        1.87790   0.00012   0.00121   0.00036   0.00157   1.87947
   A23        1.90686   0.00007  -0.00143  -0.00054  -0.00197   1.90489
   A24        1.89771   0.00009   0.00068   0.00028   0.00096   1.89868
    D1       -2.98912   0.00005   0.00288  -0.00167   0.00122  -2.98790
    D2        3.06984   0.00026   0.00805   0.00208   0.01013   3.07997
    D3        0.10695   0.00015   0.01093   0.00041   0.01135   0.11830
    D4       -0.69000  -0.00017  -0.07716   0.00176  -0.07541  -0.76542
    D5        1.34978   0.00012  -0.07511   0.00266  -0.07246   1.27732
    D6       -2.81925   0.00003  -0.07544   0.00352  -0.07192  -2.89117
    D7        2.49633  -0.00027  -0.08505  -0.00029  -0.08534   2.41099
    D8       -1.74708   0.00003  -0.08300   0.00062  -0.08238  -1.82946
    D9        0.36708  -0.00007  -0.08333   0.00148  -0.08184   0.28523
   D10        0.98797  -0.00004  -0.00015   0.00039   0.00025   0.98822
   D11        3.02514  -0.00005  -0.00025   0.00039   0.00014   3.02527
   D12        1.84731   0.00003  -0.00293   0.00171  -0.00122   1.84608
   D13       -2.32945   0.00005  -0.00308   0.00210  -0.00098  -2.33043
   D14       -0.29229   0.00005  -0.00318   0.00209  -0.00109  -0.29337
   D15       -2.17548  -0.00006   0.00017  -0.00052  -0.00036  -2.17584
   D16        0.96987  -0.00003   0.00017  -0.00052  -0.00036   0.96951
   D17        2.06200  -0.00001   0.00018  -0.00023  -0.00005   2.06195
   D18       -1.07583   0.00002   0.00018  -0.00023  -0.00005  -1.07589
   D19       -0.07593  -0.00004  -0.00454   0.00266  -0.00187  -0.07781
   D20       -3.10981  -0.00004  -0.00089  -0.00057  -0.00146  -3.11127
   D21        3.06952  -0.00001  -0.00454   0.00266  -0.00187   3.06764
   D22        0.03565  -0.00001  -0.00089  -0.00057  -0.00146   0.03418
   D23       -2.49202   0.00006  -0.01615   0.01060  -0.00555  -2.49757
   D24       -0.40144   0.00006  -0.01616   0.01067  -0.00548  -0.40692
   D25        1.67250   0.00005  -0.01605   0.01056  -0.00550   1.66701
   D26        0.75500   0.00006  -0.01261   0.00746  -0.00515   0.74986
   D27        2.84558   0.00006  -0.01262   0.00753  -0.00508   2.84050
   D28       -1.36366   0.00005  -0.01251   0.00742  -0.00510  -1.36876
         Item               Value     Threshold  Converged?
 Maximum Force            0.000551     0.000450     NO 
 RMS     Force            0.000141     0.000300     YES
 Maximum Displacement     0.158313     0.001800     NO 
 RMS     Displacement     0.029953     0.001200     NO 
 Predicted change in Energy=-1.626016D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.116085   17.130802   54.475580
      9          1           0      -20.174844   17.136700   52.705507
     10          1           0      -21.476150   19.048373   52.774990
     11          1           0      -17.838034   16.351353   53.720206
     12          6           0      -16.157614   17.667165   53.631981
     13          1           0      -15.588437   16.938981   53.042993
     14          1           0      -16.034947   18.663315   53.200907
     15          1           0      -15.766032   17.688464   54.657824
     16          6           0      -22.027923   20.807488   54.536810
     17          1           0      -22.545427   20.928402   55.493232
     18          1           0      -21.483230   21.737316   54.332807
     19          1           0      -22.769529   20.651263   53.743798
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.695091   2.693715   2.090775   1.099514   2.137705
     9  H    3.304593   3.805598   2.085067   1.097777   2.157772
    10  H    2.036436   3.144930   1.010234   2.133962   3.140730
    11  H    4.686450   4.468181   3.992255   2.567430   2.035320
    12  C    5.353100   4.969288   4.940774   3.822659   2.456558
    13  H    6.285573   5.976298   5.724286   4.499793   3.275265
    14  H    5.286693   4.988298   4.942553   4.063772   2.566062
    15  H    5.609915   4.992797   5.418284   4.347612   3.036397
    16  C    1.531446   2.412329   2.420663   3.791575   4.428551
    17  H    2.151403   2.645315   3.225120   4.499908   5.185822
    18  H    2.150111   2.814158   3.029220   4.315292   4.622569
    19  H    2.210944   3.310896   2.564679   4.019841   4.862871
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.110097   2.680900   0.000000
     9  H    3.093225   2.747341   1.771058   0.000000
    10  H    3.287451   4.333922   2.901527   2.313594   0.000000
    11  H    3.150696   1.013602   2.523420   2.665908   4.626363
    12  C    2.795477   1.469505   4.082749   4.156667   5.561383
    13  H    3.730697   2.112855   4.752757   4.603055   6.259913
    14  H    2.419028   2.088190   4.541925   4.440127   5.471413
    15  H    3.297921   2.132711   4.389438   4.853207   6.164402
    16  C    4.096945   5.718245   4.144502   4.501362   2.550088
    17  H    4.912975   6.411707   4.621589   5.269542   3.473716
    18  H    4.001061   5.929335   4.807228   5.052291   3.107613
    19  H    4.633261   6.158572   4.468771   4.490277   2.276109
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.136107   0.000000
    13  H    2.421696   1.095957   0.000000
    14  H    2.977577   1.092331   1.788193   0.000000
    15  H    2.638217   1.098246   1.789118   1.773487   0.000000
    16  C    6.170831   6.718696   7.659231   6.503682   6.996730
    17  H    6.800922   7.409728   8.385634   7.264415   7.560112
    18  H    6.532330   6.739397   7.709489   6.357238   7.013216
    19  H    6.542891   7.254981   8.114200   7.042816   7.659151
                   16         17         18         19
    16  C    0.000000
    17  H    1.094154   0.000000
    18  H    1.096762   1.768951   0.000000
    19  H    1.096929   1.785370   1.783537   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.909904   -0.126689    0.238746
      2          8           0        1.421139   -0.860098    1.092553
      3          7           0        1.275610    0.932455   -0.258470
      4          6           0       -0.075546    1.253245    0.181379
      5          6           0       -1.095072    0.188821   -0.186318
      6          8           0       -0.759536   -0.790155   -0.854792
      7          7           0       -2.342143    0.376024    0.243053
      8          1           0       -0.076643    1.371413    1.274524
      9          1           0       -0.365645    2.218443   -0.253765
     10          1           0        1.657829    1.429138   -1.050801
     11          1           0       -2.554409    1.164218    0.843954
     12          6           0       -3.416997   -0.593607   -0.009829
     13          1           0       -4.360225   -0.068106   -0.197687
     14          1           0       -3.145896   -1.185024   -0.887279
     15          1           0       -3.547433   -1.279969    0.837543
     16          6           0        3.289736   -0.406113   -0.364009
     17          1           0        3.978533   -0.682406    0.439977
     18          1           0        3.208949   -1.263672   -1.042944
     19          1           0        3.705700    0.444693   -0.917505
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2134812      0.8372759      0.7918644
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.5763201933 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2107 LenP2D=   10355.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.04D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000081   -0.000072   -0.000119 Ang=  -0.02 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277555.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.457301636     A.U. after   11 cycles
            NFock= 11  Conv=0.92D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2107 LenP2D=   10355.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1          -0.000009755   -0.000027949   -0.000005417
      9        1           0.000001019   -0.000017809   -0.000010284
     10        1          -0.000012728    0.000010814   -0.000065959
     11        1          -0.000012193   -0.000041847    0.000106396
     12        6          -0.000010584   -0.000027645   -0.000004711
     13        1           0.000023495    0.000019410   -0.000059738
     14        1          -0.000050707    0.000020624    0.000036687
     15        1           0.000017135   -0.000069631    0.000025492
     16        6           0.000077035    0.000052547   -0.000026424
     17        1          -0.000034203    0.000032667    0.000024104
     18        1          -0.000027894   -0.000016151    0.000036681
     19        1           0.000029123   -0.000023504   -0.000018727
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000106396 RMS     0.000029929

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000112181 RMS     0.000035660
 Search for a local minimum.
 Step number  14 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12   13   14
 DE= -1.88D-05 DEPred=-1.63D-05 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 1.93D-01 DXNew= 2.0182D+00 5.7951D-01
 Trust test= 1.16D+00 RLast= 1.93D-01 DXMaxT set to 1.20D+00
 ITU=  1 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00052   0.00346   0.00616   0.00978   0.02247
     Eigenvalues ---    0.02780   0.03666   0.06810   0.07117   0.07306
     Eigenvalues ---    0.07571   0.07644   0.10156   0.10637   0.15700
     Eigenvalues ---    0.15884   0.15923   0.15980   0.16144   0.16362
     Eigenvalues ---    0.16635   0.16749   0.23825   0.26522   0.28583
     Eigenvalues ---    0.36588   0.36914   0.37027   0.37097   0.37182
     Eigenvalues ---    0.37237   0.37282   0.37647   0.37859   0.47801
     Eigenvalues ---    0.530301000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-4.36312783D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.18431   -0.15232    0.01913   -0.07657    0.02546
 Iteration  1 RMS(Cart)=  0.00655859 RMS(Int)=  0.00004397
 Iteration  2 RMS(Cart)=  0.00004537 RMS(Int)=  0.00000369
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000369
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541   0.00006   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008   0.00007   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403  -0.00001   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631  -0.00003   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636  -0.00003   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335   0.00002   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257   0.00002   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525   0.00003   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037  -0.00008   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449  -0.00003   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587  -0.00006   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292  -0.00001   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916   0.00001   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657   0.00001   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00004   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00000   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434   0.00003   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461  -0.00004   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321  -0.00011   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469   0.00004   0.00000   0.00000   0.00000 101.30469
    R1        2.89401   0.00000   0.00014   0.00024   0.00038   2.89439
    R2        1.90907   0.00006  -0.00009   0.00007  -0.00002   1.90905
    R3        2.07778   0.00001   0.00000   0.00005   0.00005   2.07783
    R4        2.07450   0.00002  -0.00003   0.00004   0.00001   2.07450
    R5        1.91543   0.00006  -0.00008   0.00012   0.00004   1.91547
    R6        2.77696  -0.00003   0.00001  -0.00008  -0.00007   2.77689
    R7        2.07106   0.00003   0.00003   0.00017   0.00020   2.07126
    R8        2.06421   0.00000  -0.00001  -0.00003  -0.00003   2.06417
    R9        2.07538   0.00003  -0.00006   0.00008   0.00002   2.07540
   R10        2.06765   0.00004   0.00004   0.00007   0.00011   2.06776
   R11        2.07258  -0.00003  -0.00010  -0.00012  -0.00022   2.07236
   R12        2.07290   0.00000   0.00010   0.00003   0.00013   2.07302
    A1        2.12196   0.00000   0.00048   0.00001   0.00049   2.12245
    A2        2.01259   0.00000  -0.00044  -0.00003  -0.00047   2.01212
    A3        2.09896   0.00003  -0.00009   0.00011   0.00002   2.09898
    A4        2.07086  -0.00001   0.00019  -0.00010   0.00009   2.07095
    A5        1.90159   0.00003  -0.00004   0.00017   0.00013   1.90171
    A6        1.89552   0.00001   0.00000   0.00001   0.00001   1.89553
    A7        1.89155   0.00003  -0.00018   0.00015  -0.00003   1.89153
    A8        1.92066   0.00000   0.00000  -0.00019  -0.00018   1.92048
    A9        1.87479  -0.00002   0.00022  -0.00015   0.00007   1.87487
   A10        2.09025  -0.00001   0.00002  -0.00013  -0.00013   2.09012
   A11        2.13713   0.00003   0.00019   0.00036   0.00052   2.13765
   A12        2.05098  -0.00002   0.00006  -0.00018  -0.00014   2.05084
   A13        1.92050   0.00004   0.00010   0.00063   0.00073   1.92123
   A14        1.89015  -0.00007   0.00003  -0.00074  -0.00071   1.88944
   A15        1.94600  -0.00001   0.00000   0.00003   0.00003   1.94604
   A16        1.91295   0.00001  -0.00007  -0.00007  -0.00013   1.91282
   A17        1.90678  -0.00001  -0.00012  -0.00014  -0.00025   1.90653
   A18        1.88693   0.00004   0.00005   0.00027   0.00032   1.88725
   A19        1.90082   0.00006   0.00027   0.00042   0.00070   1.90152
   A20        1.89646   0.00002   0.00018   0.00036   0.00054   1.89700
   A21        1.98094  -0.00007  -0.00076  -0.00066  -0.00142   1.97952
   A22        1.87947  -0.00004   0.00060  -0.00012   0.00048   1.87995
   A23        1.90489   0.00001  -0.00021  -0.00005  -0.00026   1.90462
   A24        1.89868   0.00001   0.00000   0.00006   0.00006   1.89874
    D1       -2.98790   0.00000  -0.00067  -0.00005  -0.00072  -2.98862
    D2        3.07997  -0.00006   0.00101  -0.00049   0.00052   3.08049
    D3        0.11830  -0.00003   0.00034  -0.00054  -0.00020   0.11809
    D4       -0.76542  -0.00003  -0.00950   0.00051  -0.00900  -0.77442
    D5        1.27732  -0.00003  -0.00854   0.00080  -0.00774   1.26958
    D6       -2.89117  -0.00003  -0.00892   0.00071  -0.00821  -2.89939
    D7        2.41099   0.00000  -0.01049   0.00099  -0.00950   2.40149
    D8       -1.82946   0.00000  -0.00952   0.00128  -0.00824  -1.83770
    D9        0.28523  -0.00001  -0.00990   0.00119  -0.00871   0.27652
   D10        0.98822   0.00002  -0.00025   0.00031   0.00006   0.98827
   D11        3.02527   0.00002  -0.00001   0.00023   0.00022   3.02550
   D12        1.84608  -0.00004   0.00063   0.00007   0.00070   1.84679
   D13       -2.33043  -0.00001   0.00038   0.00038   0.00076  -2.32967
   D14       -0.29337  -0.00001   0.00062   0.00030   0.00092  -0.29245
   D15       -2.17584  -0.00002   0.00017  -0.00032  -0.00014  -2.17598
   D16        0.96951   0.00001   0.00017  -0.00032  -0.00014   0.96937
   D17        2.06195  -0.00001   0.00001  -0.00013  -0.00012   2.06183
   D18       -1.07589   0.00001   0.00001  -0.00013  -0.00012  -1.07600
   D19       -0.07781  -0.00001   0.00132  -0.00008   0.00123  -0.07657
   D20       -3.11127  -0.00001  -0.00109  -0.00058  -0.00167  -3.11293
   D21        3.06764   0.00001   0.00132  -0.00008   0.00123   3.06888
   D22        0.03418   0.00001  -0.00109  -0.00058  -0.00167   0.03252
   D23       -2.49757   0.00006   0.00163   0.01464   0.01627  -2.48129
   D24       -0.40692   0.00006   0.00163   0.01448   0.01611  -0.39082
   D25        1.66701   0.00005   0.00171   0.01436   0.01607   1.68308
   D26        0.74986   0.00006  -0.00072   0.01415   0.01344   0.76329
   D27        2.84050   0.00006  -0.00072   0.01399   0.01327   2.85377
   D28       -1.36876   0.00005  -0.00064   0.01387   0.01324  -1.35552
         Item               Value     Threshold  Converged?
 Maximum Force            0.000070     0.000450     YES
 RMS     Force            0.000031     0.000300     YES
 Maximum Displacement     0.029744     0.001800     NO 
 RMS     Displacement     0.006559     0.001200     NO 
 Predicted change in Energy=-2.895785D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.116021   17.130671   54.475530
      9          1           0      -20.174692   17.136823   52.705382
     10          1           0      -21.476630   19.048036   52.775217
     11          1           0      -17.838221   16.351258   53.719133
     12          6           0      -16.157430   17.666359   53.629938
     13          1           0      -15.590682   16.947033   53.027674
     14          1           0      -16.037269   18.668644   53.212641
     15          1           0      -15.760819   17.672724   54.654060
     16          6           0      -22.028752   20.806981   54.536433
     17          1           0      -22.553578   20.922105   55.489640
     18          1           0      -21.484591   21.738718   54.340493
     19          1           0      -22.764393   20.652712   53.737413
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.695239   2.693859   2.090887   1.099540   2.137705
     9  H    3.304612   3.805621   2.085078   1.097779   2.157643
    10  H    2.036436   3.144958   1.010223   2.134010   3.141036
    11  H    4.686606   4.468608   3.992141   2.567271   2.035263
    12  C    5.353961   4.970574   4.941139   3.822840   2.456875
    13  H    6.284111   5.977706   5.721065   4.498012   3.272495
    14  H    5.280268   4.979628   4.939078   4.061608   2.563006
    15  H    5.620355   5.004155   5.425926   4.352033   3.042785
    16  C    1.531646   2.412835   2.420475   3.791521   4.428828
    17  H    2.152134   2.649205   3.222987   4.498616   5.187543
    18  H    2.150599   2.812250   3.032622   4.318394   4.625772
    19  H    2.210183   3.311210   2.561766   4.017074   4.858892
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.110141   2.680832   0.000000
     9  H    3.093073   2.747229   1.771130   0.000000
    10  H    3.287907   4.334176   2.901484   2.313581   0.000000
    11  H    3.150690   1.013622   2.523488   2.665314   4.626187
    12  C    2.796046   1.469466   4.083188   4.156153   5.561786
    13  H    3.725568   2.113423   4.754861   4.599243   6.254785
    14  H    2.413640   2.087627   4.538332   4.440952   5.470093
    15  H    3.309095   2.132709   4.392434   4.854566   6.171874
    16  C    4.097438   5.718519   4.144575   4.501150   2.549629
    17  H    4.916700   6.413427   4.620073   5.266835   3.469876
    18  H    4.004533   5.932215   4.808878   5.056368   3.112864
    19  H    4.628356   6.154897   4.468050   4.486995   2.271375
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.136002   0.000000
    13  H    2.425798   1.096064   0.000000
    14  H    2.978295   1.092314   1.788183   0.000000
    15  H    2.633621   1.098256   1.789052   1.773688   0.000000
    16  C    6.171061   6.719945   7.656651   6.497905   7.008879
    17  H    6.801612   7.414113   8.387156   7.261204   7.576163
    18  H    6.535046   6.742969   7.708560   6.353795   7.027958
    19  H    6.539879   7.251332   8.105426   7.033215   7.666200
                   16         17         18         19
    16  C    0.000000
    17  H    1.094211   0.000000
    18  H    1.096648   1.769217   0.000000
    19  H    1.096996   1.785305   1.783538   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.910009   -0.126982    0.238660
      2          8           0        1.421398   -0.860287    1.092644
      3          7           0        1.275609    0.932079   -0.258599
      4          6           0       -0.075484    1.252896    0.181423
      5          6           0       -1.095043    0.188397   -0.185966
      6          8           0       -0.759590   -0.790662   -0.854361
      7          7           0       -2.342050    0.375628    0.243579
      8          1           0       -0.076535    1.371299    1.274569
      9          1           0       -0.365775    2.217920   -0.253985
     10          1           0        1.657993    1.429044   -1.050659
     11          1           0       -2.554329    1.164559    0.843541
     12          6           0       -3.417849   -0.592616   -0.010377
     13          1           0       -4.357493   -0.066292   -0.213863
     14          1           0       -3.139200   -1.193800   -0.878756
     15          1           0       -3.559722   -1.269603    0.842692
     16          6           0        3.290161   -0.405496   -0.364291
     17          1           0        3.982128   -0.672289    0.440259
     18          1           0        3.212190   -1.268030   -1.037041
     19          1           0        3.700596    0.443641   -0.924568
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2149632      0.8370750      0.7917304
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.5647718088 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10353.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.05D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000372    0.000033    0.000000 Ang=   0.04 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277569.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.457306969     A.U. after   10 cycles
            NFock= 10  Conv=0.60D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10353.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1          -0.000014458   -0.000018073   -0.000019948
      9        1          -0.000007653   -0.000021785   -0.000003867
     10        1           0.000009631    0.000005251   -0.000072384
     11        1          -0.000009193   -0.000035139    0.000114477
     12        6           0.000028248   -0.000032822    0.000005495
     13        1           0.000000665    0.000035139   -0.000049888
     14        1          -0.000055910    0.000011590    0.000035414
     15        1          -0.000008178   -0.000073711    0.000023470
     16        6           0.000024676   -0.000142804   -0.000109586
     17        1           0.000020347    0.000037097    0.000031545
     18        1           0.000015217   -0.000005063    0.000059925
     19        1           0.000000740    0.000068788    0.000030271
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000142804 RMS     0.000038103

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000129027 RMS     0.000044880
 Search for a local minimum.
 Step number  15 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12   13   14   15
 DE= -5.33D-06 DEPred=-2.90D-06 R= 1.84D+00
 TightC=F SS=  1.41D+00  RLast= 4.21D-02 DXNew= 2.0182D+00 1.2634D-01
 Trust test= 1.84D+00 RLast= 4.21D-02 DXMaxT set to 1.20D+00
 ITU=  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00041   0.00056   0.00623   0.01026   0.02329
     Eigenvalues ---    0.02782   0.03681   0.06827   0.07130   0.07303
     Eigenvalues ---    0.07627   0.08462   0.10173   0.10645   0.15702
     Eigenvalues ---    0.15857   0.15918   0.16063   0.16126   0.16600
     Eigenvalues ---    0.16698   0.18959   0.23913   0.28515   0.32870
     Eigenvalues ---    0.36600   0.36921   0.37080   0.37169   0.37238
     Eigenvalues ---    0.37270   0.37380   0.37803   0.38586   0.47798
     Eigenvalues ---    0.530841000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-9.77650537D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    5.84117   -4.55142    0.07164   -0.42016    0.05876
 Iteration  1 RMS(Cart)=  0.04964314 RMS(Int)=  0.00316325
 Iteration  2 RMS(Cart)=  0.00328360 RMS(Int)=  0.00001048
 Iteration  3 RMS(Cart)=  0.00001105 RMS(Int)=  0.00000701
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000701
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541   0.00009   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008   0.00003   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403   0.00002   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631  -0.00001   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636  -0.00007   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335   0.00000   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257   0.00001   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525   0.00003   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037  -0.00009   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449  -0.00005   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587  -0.00005   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292  -0.00003   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916   0.00002   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657   0.00001   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00004   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00000   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434   0.00003   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461  -0.00006   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321  -0.00011   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469   0.00008   0.00000   0.00000   0.00000 101.30469
    R1        2.89439  -0.00007   0.00208  -0.00070   0.00138   2.89577
    R2        1.90905   0.00006  -0.00019   0.00009  -0.00011   1.90894
    R3        2.07783   0.00000   0.00031  -0.00010   0.00021   2.07804
    R4        2.07450   0.00002  -0.00002   0.00001   0.00000   2.07450
    R5        1.91547   0.00005   0.00025   0.00004   0.00029   1.91576
    R6        2.77689  -0.00005  -0.00030  -0.00039  -0.00069   2.77620
    R7        2.07126   0.00000   0.00112   0.00029   0.00141   2.07267
    R8        2.06417  -0.00001  -0.00016  -0.00022  -0.00038   2.06379
    R9        2.07540   0.00002   0.00012  -0.00007   0.00005   2.07545
   R10        2.06776   0.00002   0.00029  -0.00011   0.00018   2.06794
   R11        2.07236  -0.00001  -0.00081   0.00009  -0.00072   2.07165
   R12        2.07302  -0.00003   0.00070   0.00008   0.00078   2.07380
    A1        2.12245  -0.00013   0.00234   0.00038   0.00272   2.12517
    A2        2.01212   0.00010  -0.00226  -0.00037  -0.00262   2.00949
    A3        2.09898   0.00006   0.00007   0.00004   0.00011   2.09909
    A4        2.07095  -0.00001   0.00052  -0.00027   0.00025   2.07120
    A5        1.90171   0.00001   0.00049   0.00009   0.00059   1.90230
    A6        1.89553   0.00002   0.00019   0.00000   0.00019   1.89572
    A7        1.89153   0.00004  -0.00029   0.00006  -0.00023   1.89129
    A8        1.92048   0.00001  -0.00080  -0.00002  -0.00082   1.91966
    A9        1.87487  -0.00002   0.00044  -0.00013   0.00031   1.87518
   A10        2.09012  -0.00001  -0.00070  -0.00075  -0.00148   2.08864
   A11        2.13765   0.00004   0.00266   0.00191   0.00453   2.14218
   A12        2.05084  -0.00003  -0.00080  -0.00078  -0.00162   2.04922
   A13        1.92123   0.00003   0.00394   0.00230   0.00624   1.92746
   A14        1.88944  -0.00007  -0.00376  -0.00235  -0.00611   1.88333
   A15        1.94604  -0.00004   0.00034  -0.00110  -0.00076   1.94528
   A16        1.91282   0.00002  -0.00080  -0.00028  -0.00107   1.91175
   A17        1.90653   0.00001  -0.00140  -0.00023  -0.00163   1.90489
   A18        1.88725   0.00005   0.00161   0.00164   0.00325   1.89049
   A19        1.90152  -0.00002   0.00261  -0.00089   0.00171   1.90323
   A20        1.89700  -0.00006   0.00308  -0.00065   0.00243   1.89943
   A21        1.97952   0.00013  -0.00658   0.00100  -0.00559   1.97394
   A22        1.87995  -0.00004   0.00237   0.00029   0.00265   1.88260
   A23        1.90462  -0.00002  -0.00127   0.00015  -0.00112   1.90350
   A24        1.89874  -0.00001   0.00024   0.00007   0.00032   1.89905
    D1       -2.98862   0.00002  -0.00392   0.00153  -0.00239  -2.99101
    D2        3.08049  -0.00005   0.00308   0.00030   0.00338   3.08387
    D3        0.11809  -0.00002  -0.00084   0.00183   0.00099   0.11908
    D4       -0.77442   0.00002  -0.01393  -0.00083  -0.01476  -0.78918
    D5        1.26958  -0.00006  -0.00793  -0.00134  -0.00927   1.26032
    D6       -2.89939  -0.00003  -0.00976  -0.00105  -0.01081  -2.91019
    D7        2.40149   0.00005  -0.01691  -0.00112  -0.01803   2.38345
    D8       -1.83770  -0.00003  -0.01091  -0.00163  -0.01254  -1.85024
    D9        0.27652   0.00000  -0.01274  -0.00134  -0.01408   0.26244
   D10        0.98827   0.00002  -0.00002   0.00014   0.00012   0.98839
   D11        3.02550   0.00001   0.00089   0.00003   0.00092   3.02641
   D12        1.84679  -0.00003   0.00382  -0.00148   0.00234   1.84913
   D13       -2.32967  -0.00001   0.00380  -0.00134   0.00246  -2.32721
   D14       -0.29245  -0.00002   0.00470  -0.00145   0.00326  -0.28919
   D15       -2.17598  -0.00001  -0.00042  -0.00016  -0.00058  -2.17656
   D16        0.96937   0.00000  -0.00042  -0.00016  -0.00058   0.96879
   D17        2.06183  -0.00001  -0.00034  -0.00002  -0.00036   2.06147
   D18       -1.07600   0.00000  -0.00034  -0.00002  -0.00036  -1.07636
   D19       -0.07657   0.00000   0.00466   0.00439   0.00906  -0.06752
   D20       -3.11293   0.00001  -0.00894   0.00009  -0.00885  -3.12178
   D21        3.06888   0.00001   0.00466   0.00439   0.00906   3.07793
   D22        0.03252   0.00003  -0.00894   0.00009  -0.00885   0.02367
   D23       -2.48129   0.00005   0.08778   0.05172   0.13950  -2.34179
   D24       -0.39082   0.00005   0.08683   0.05130   0.13812  -0.25269
   D25        1.68308   0.00004   0.08664   0.05117   0.13781   1.82089
   D26        0.76329   0.00007   0.07447   0.04751   0.12198   0.88527
   D27        2.85377   0.00006   0.07352   0.04708   0.12060   2.97437
   D28       -1.35552   0.00006   0.07333   0.04696   0.12029  -1.23523
         Item               Value     Threshold  Converged?
 Maximum Force            0.000126     0.000450     YES
 RMS     Force            0.000042     0.000300     YES
 Maximum Displacement     0.261054     0.001800     NO 
 RMS     Displacement     0.049718     0.001200     NO 
 Predicted change in Energy=-1.872118D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.115628   17.130158   54.475364
      9          1           0      -20.173947   17.137248   52.704918
     10          1           0      -21.478190   19.046863   52.775966
     11          1           0      -17.840101   16.350720   53.711259
     12          6           0      -16.156070   17.659498   53.619191
     13          1           0      -15.610252   17.026255   52.909208
     14          1           0      -16.052535   18.707123   53.328547
     15          1           0      -15.722322   17.534580   54.620431
     16          6           0      -22.033578   20.803478   54.534683
     17          1           0      -22.572233   20.907789   55.481506
     18          1           0      -21.494702   21.740004   54.349381
     19          1           0      -22.758093   20.646131   53.725593
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.695864   2.694418   2.091397   1.099652   2.137614
     9  H    3.304751   3.805733   2.085213   1.097777   2.157044
    10  H    2.036452   3.145051   1.010165   2.134115   3.142010
    11  H    4.687301   4.471361   3.990813   2.565603   2.034537
    12  C    5.359837   4.978673   4.944077   3.824269   2.459588
    13  H    6.265365   5.981398   5.690394   4.481537   3.245706
    14  H    5.228003   4.904104   4.914522   4.046561   2.541211
    15  H    5.706614   5.098800   5.487764   4.386293   3.095475
    16  C    1.532376   2.415296   2.419109   3.790883   4.430229
    17  H    2.154101   2.658301   3.218354   4.495865   5.191650
    18  H    2.152759   2.813449   3.037759   4.324673   4.634673
    19  H    2.207244   3.311159   2.552135   4.007541   4.849765
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.110244   2.680445   0.000000
     9  H    3.092422   2.746651   1.771421   0.000000
    10  H    3.289397   4.334967   2.901429   2.313596   0.000000
    11  H    3.150428   1.013777   2.523767   2.660486   4.623814
    12  C    2.801044   1.469101   4.085502   4.153549   5.564240
    13  H    3.675585   2.118124   4.770960   4.569614   6.207521
    14  H    2.375389   2.082689   4.506742   4.454150   5.464293
    15  H    3.403546   2.131871   4.414265   4.862513   6.230496
    16  C    4.100246   5.719854   4.144313   4.499723   2.547005
    17  H    4.925369   6.417510   4.617113   5.261007   3.461202
    18  H    4.015169   5.940922   4.813356   5.063005   3.119121
    19  H    4.620011   6.145804   4.461709   4.475695   2.257787
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.134792   0.000000
    13  H    2.464115   1.096810   0.000000
    14  H    2.982364   1.092113   1.787954   0.000000
    15  H    2.590967   1.098283   1.788642   1.775630   0.000000
    16  C    6.171736   6.728137   7.626841   6.451537   7.108094
    17  H    6.803950   7.428779   8.375692   7.210037   7.683832
    18  H    6.542759   6.759045   7.675955   6.313291   7.146987
    19  H    6.529733   7.246930   8.053672   6.991559   7.744970
                   16         17         18         19
    16  C    0.000000
    17  H    1.094306   0.000000
    18  H    1.096269   1.770696   0.000000
    19  H    1.097408   1.785003   1.783767   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.910752   -0.128775    0.238020
      2          8           0        1.422969   -0.862198    1.092377
      3          7           0        1.275718    0.930135   -0.258752
      4          6           0       -0.075115    1.250628    0.182304
      5          6           0       -1.094700    0.185885   -0.184307
      6          8           0       -0.759523   -0.793092   -0.852960
      7          7           0       -2.341423    0.372817    0.246191
      8          1           0       -0.075968    1.369288    1.275534
      9          1           0       -0.366509    2.215116   -0.253548
     10          1           0        1.658331    1.428480   -1.049760
     11          1           0       -2.553585    1.166681    0.839916
     12          6           0       -3.423621   -0.586335   -0.012909
     13          1           0       -4.326599   -0.062981   -0.350134
     14          1           0       -3.085523   -1.271272   -0.793462
     15          1           0       -3.661937   -1.174855    0.883235
     16          6           0        3.292724   -0.401179   -0.365406
     17          1           0        3.991098   -0.650049    0.439481
     18          1           0        3.223301   -1.269562   -1.030912
     19          1           0        3.689520    0.449468   -0.933963
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2244853      0.8358197      0.7908886
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.5048865353 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10354.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.07D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001947    0.000365    0.000108 Ang=   0.23 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277692.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.457335145     A.U. after   12 cycles
            NFock= 12  Conv=0.44D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10354.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1          -0.000043151    0.000025694   -0.000085009
      9        1          -0.000040160   -0.000036428    0.000013060
     10        1           0.000059210   -0.000010836   -0.000110705
     11        1          -0.000016285   -0.000009121    0.000113246
     12        6           0.000213950    0.000087165    0.000130090
     13        1          -0.000102448    0.000148884   -0.000018527
     14        1           0.000012773   -0.000012953   -0.000056241
     15        1          -0.000218116   -0.000106683   -0.000013600
     16        6          -0.000144804   -0.000853826   -0.000419757
     17        1           0.000215115    0.000130068    0.000073896
     18        1           0.000136529    0.000087657    0.000178838
     19        1           0.000002497    0.000422839    0.000250317
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000853826 RMS     0.000162354

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000772705 RMS     0.000183724
 Search for a local minimum.
 Step number  16 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14   15   16
 DE= -2.82D-05 DEPred=-1.87D-05 R= 1.51D+00
 TightC=F SS=  1.41D+00  RLast= 3.21D-01 DXNew= 2.0182D+00 9.6316D-01
 Trust test= 1.51D+00 RLast= 3.21D-01 DXMaxT set to 1.20D+00
 ITU=  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00021   0.00055   0.00621   0.01033   0.02396
     Eigenvalues ---    0.02797   0.03791   0.06872   0.07130   0.07287
     Eigenvalues ---    0.07651   0.08577   0.10184   0.10649   0.15708
     Eigenvalues ---    0.15901   0.15942   0.16084   0.16235   0.16614
     Eigenvalues ---    0.16705   0.19096   0.24140   0.28514   0.34270
     Eigenvalues ---    0.36605   0.36920   0.37082   0.37164   0.37239
     Eigenvalues ---    0.37275   0.37504   0.37802   0.41051   0.47853
     Eigenvalues ---    0.531331000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-4.42329946D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.75836   -8.86618    6.09022    0.37598    0.64162
 Iteration  1 RMS(Cart)=  0.05386367 RMS(Int)=  0.00381724
 Iteration  2 RMS(Cart)=  0.00396060 RMS(Int)=  0.00001529
 Iteration  3 RMS(Cart)=  0.00001603 RMS(Int)=  0.00001026
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00001026
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541   0.00033   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008   0.00004   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403   0.00022   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631   0.00007   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636  -0.00031   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335  -0.00009   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257  -0.00005   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525   0.00012   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037  -0.00021   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449  -0.00017   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587  -0.00007   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292  -0.00014   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916  -0.00005   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657  -0.00008   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00003   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00000   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434   0.00006   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461  -0.00006   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321   0.00017   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469   0.00018   0.00000   0.00000   0.00000 101.30469
    R1        2.89577  -0.00030  -0.00092   0.00077  -0.00016   2.89561
    R2        1.90894   0.00006   0.00017  -0.00012   0.00005   1.90899
    R3        2.07804  -0.00008  -0.00013   0.00001  -0.00012   2.07792
    R4        2.07450   0.00002   0.00004   0.00007   0.00011   2.07461
    R5        1.91576   0.00002   0.00023   0.00009   0.00032   1.91608
    R6        2.77620  -0.00006  -0.00080   0.00047  -0.00033   2.77587
    R7        2.07267  -0.00012   0.00074   0.00021   0.00094   2.07361
    R8        2.06379   0.00000  -0.00046   0.00022  -0.00023   2.06356
    R9        2.07545  -0.00009  -0.00002  -0.00050  -0.00052   2.07493
   R10        2.06794  -0.00003  -0.00024   0.00023  -0.00002   2.06792
   R11        2.07165   0.00011   0.00014   0.00010   0.00025   2.07189
   R12        2.07380  -0.00025   0.00014  -0.00049  -0.00034   2.07346
    A1        2.12517  -0.00073   0.00033  -0.00143  -0.00108   2.12409
    A2        2.00949   0.00064  -0.00041   0.00145   0.00106   2.01056
    A3        2.09909   0.00018   0.00017  -0.00008   0.00010   2.09919
    A4        2.07120   0.00000  -0.00065   0.00023  -0.00041   2.07080
    A5        1.90230  -0.00003   0.00024   0.00000   0.00024   1.90254
    A6        1.89572   0.00002   0.00004   0.00009   0.00014   1.89585
    A7        1.89129   0.00007   0.00024   0.00004   0.00028   1.89158
    A8        1.91966   0.00003  -0.00020  -0.00009  -0.00029   1.91937
    A9        1.87518  -0.00004  -0.00034  -0.00004  -0.00038   1.87480
   A10        2.08864   0.00006  -0.00165   0.00032  -0.00129   2.08735
   A11        2.14218  -0.00014   0.00385  -0.00123   0.00267   2.14485
   A12        2.04922   0.00007  -0.00182   0.00101  -0.00076   2.04846
   A13        1.92746   0.00001   0.00489   0.00189   0.00679   1.93425
   A14        1.88333   0.00006  -0.00526   0.00098  -0.00429   1.87904
   A15        1.94528  -0.00031  -0.00186  -0.00272  -0.00458   1.94069
   A16        1.91175  -0.00005  -0.00054  -0.00239  -0.00292   1.90883
   A17        1.90489   0.00015  -0.00057   0.00034  -0.00022   1.90467
   A18        1.89049   0.00014   0.00329   0.00188   0.00516   1.89565
   A19        1.90323  -0.00020  -0.00122   0.00064  -0.00056   1.90266
   A20        1.89943  -0.00029  -0.00092   0.00046  -0.00045   1.89898
   A21        1.97394   0.00077   0.00151   0.00035   0.00186   1.97580
   A22        1.88260  -0.00012  -0.00006  -0.00102  -0.00105   1.88155
   A23        1.90350  -0.00009   0.00046  -0.00027   0.00020   1.90370
   A24        1.89905  -0.00011   0.00011  -0.00023  -0.00013   1.89892
    D1       -2.99101   0.00005   0.00309  -0.00102   0.00206  -2.98895
    D2        3.08387  -0.00015  -0.00168   0.00087  -0.00080   3.08307
    D3        0.11908  -0.00006   0.00141  -0.00015   0.00126   0.12035
    D4       -0.78918   0.00019   0.01428  -0.00392   0.01035  -0.77883
    D5        1.26032  -0.00024   0.01306  -0.00452   0.00852   1.26884
    D6       -2.91019  -0.00008   0.01353  -0.00427   0.00926  -2.90094
    D7        2.38345   0.00028   0.01592  -0.00481   0.01112   2.39457
    D8       -1.85024  -0.00014   0.01471  -0.00541   0.00929  -1.84095
    D9        0.26244   0.00002   0.01517  -0.00516   0.01002   0.27246
   D10        0.98839   0.00004   0.00048   0.00005   0.00053   0.98892
   D11        3.02641   0.00000   0.00023   0.00005   0.00028   3.02669
   D12        1.84913  -0.00006  -0.00296   0.00098  -0.00198   1.84715
   D13       -2.32721  -0.00002  -0.00248   0.00103  -0.00145  -2.32867
   D14       -0.28919  -0.00007  -0.00273   0.00103  -0.00170  -0.29089
   D15       -2.17656   0.00001  -0.00047  -0.00002  -0.00050  -2.17706
   D16        0.96879  -0.00002  -0.00047  -0.00002  -0.00050   0.96829
   D17        2.06147  -0.00001  -0.00009   0.00005  -0.00004   2.06143
   D18       -1.07636  -0.00003  -0.00009   0.00005  -0.00004  -1.07640
   D19       -0.06752   0.00004   0.00697   0.00249   0.00946  -0.05806
   D20       -3.12178   0.00014  -0.00050   0.00101   0.00051  -3.12128
   D21        3.07793   0.00002   0.00697   0.00249   0.00946   3.08739
   D22        0.02367   0.00011  -0.00050   0.00101   0.00051   0.02417
   D23       -2.34179   0.00000   0.11197   0.03607   0.14803  -2.19376
   D24       -0.25269  -0.00002   0.11094   0.03486   0.14579  -0.10690
   D25        1.82089   0.00001   0.11057   0.03618   0.14676   1.96764
   D26        0.88527   0.00009   0.10465   0.03464   0.13930   1.02457
   D27        2.97437   0.00007   0.10362   0.03344   0.13706   3.11143
   D28       -1.23523   0.00010   0.10325   0.03476   0.13802  -1.09721
         Item               Value     Threshold  Converged?
 Maximum Force            0.000773     0.000450     NO 
 RMS     Force            0.000193     0.000300     YES
 Maximum Displacement     0.281481     0.001800     NO 
 RMS     Displacement     0.053974     0.001200     NO 
 Predicted change in Energy=-3.437167D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.115779   17.129730   54.474958
      9          1           0      -20.173665   17.137292   52.704749
     10          1           0      -21.476763   19.047704   52.775256
     11          1           0      -17.841765   16.350141   53.703008
     12          6           0      -16.155368   17.655659   53.619942
     13          1           0      -15.628822   17.134713   52.810345
     14          1           0      -16.061918   18.734277   53.477500
     15          1           0      -15.694469   17.387692   54.579828
     16          6           0      -22.032319   20.804601   54.535702
     17          1           0      -22.562466   20.915765   55.486529
     18          1           0      -21.492569   21.738986   54.341569
     19          1           0      -22.764012   20.645710   53.733651
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.696244   2.694968   2.091520   1.099588   2.137778
     9  H    3.304889   3.805844   2.085356   1.097837   2.156875
    10  H    2.036531   3.145026   1.010192   2.133888   3.141067
    11  H    4.688262   4.474438   3.989688   2.564145   2.033931
    12  C    5.361765   4.980411   4.945679   3.825083   2.461217
    13  H    6.232977   5.968108   5.652431   4.462956   3.211052
    14  H    5.178127   4.822638   4.898005   4.037152   2.527460
    15  H    5.789067   5.191525   5.543785   4.414020   3.144669
    16  C    1.532293   2.414503   2.419848   3.791358   4.430108
    17  H    2.153608   2.653715   3.221510   4.497949   5.190015
    18  H    2.152448   2.815353   3.034534   4.321617   4.631233
    19  H    2.208335   3.310773   2.556376   4.011634   4.854977
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.110527   2.680488   0.000000
     9  H    3.092262   2.746438   1.771171   0.000000
    10  H    3.288069   4.334156   2.901704   2.313592   0.000000
    11  H    3.150235   1.013945   2.524838   2.655915   4.620691
    12  C    2.804081   1.468927   4.085646   4.153672   5.564937
    13  H    3.608618   2.123177   4.785786   4.546071   6.152982
    14  H    2.351408   2.079296   4.472503   4.478165   5.469180
    15  H    3.496736   2.128273   4.430070   4.862285   6.280688
    16  C    4.099723   5.719725   4.145057   4.500682   2.548431
    17  H    4.921266   6.415853   4.619915   5.265124   3.466901
    18  H    4.011261   5.937792   4.812336   5.059078   3.113934
    19  H    4.626005   6.150717   4.463719   4.480796   2.264764
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.134294   0.000000
    13  H    2.511876   1.097308   0.000000
    14  H    2.983759   1.091989   1.786414   0.000000
    15  H    2.540907   1.098005   1.788681   1.778606   0.000000
    16  C    6.172224   6.730008   7.579559   6.407162   7.200387
    17  H    6.805211   7.427203   8.338689   7.145083   7.774239
    18  H    6.540320   6.758699   7.611012   6.266327   7.253171
    19  H    6.533098   7.254482   8.005656   6.974041   7.830015
                   16         17         18         19
    16  C    0.000000
    17  H    1.094297   0.000000
    18  H    1.096400   1.770114   0.000000
    19  H    1.097226   1.784974   1.783643   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.911072   -0.128008    0.238037
      2          8           0        1.423450   -0.862249    1.091782
      3          7           0        1.275640    0.930935   -0.258155
      4          6           0       -0.075447    1.250475    0.182812
      5          6           0       -1.094435    0.185491   -0.184757
      6          8           0       -0.758635   -0.792867   -0.854001
      7          7           0       -2.341345    0.371528    0.245586
      8          1           0       -0.076751    1.368965    1.275997
      9          1           0       -0.367463    2.215027   -0.252634
     10          1           0        1.657209    1.429008   -1.049872
     11          1           0       -2.554459    1.169970    0.833087
     12          6           0       -3.425259   -0.585852   -0.011901
     13          1           0       -4.279164   -0.089143   -0.489616
     14          1           0       -3.034770   -1.356693   -0.679556
     15          1           0       -3.761203   -1.064501    0.917428
     16          6           0        3.292942   -0.401257   -0.365032
     17          1           0        3.987842   -0.661450    0.439268
     18          1           0        3.220623   -1.263977   -1.037770
     19          1           0        3.696319    0.451395   -0.925548
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2252244      0.8355730      0.7906918
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.4968204984 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10357.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.09D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002228    0.000439    0.000100 Ang=   0.26 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277637.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.457361341     A.U. after   12 cycles
            NFock= 12  Conv=0.70D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10357.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1          -0.000030017    0.000042282   -0.000045295
      9        1          -0.000037177    0.000005345    0.000018378
     10        1           0.000006321    0.000010606   -0.000081293
     11        1           0.000021079    0.000052691    0.000031805
     12        6           0.000142071    0.000210578    0.000272507
     13        1          -0.000063203    0.000108435   -0.000005424
     14        1           0.000066638    0.000003515   -0.000117148
     15        1          -0.000201235   -0.000068063   -0.000091296
     16        6          -0.000072028   -0.000651921   -0.000297827
     17        1           0.000181833    0.000067075    0.000042635
     18        1           0.000124133    0.000055529    0.000127097
     19        1          -0.000000381    0.000289008    0.000130754
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000651921 RMS     0.000128229

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000536612 RMS     0.000147577
 Search for a local minimum.
 Step number  17 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17
 DE= -2.62D-05 DEPred=-3.44D-06 R= 7.62D+00
 TightC=F SS=  1.41D+00  RLast= 3.51D-01 DXNew= 2.0182D+00 1.0515D+00
 Trust test= 7.62D+00 RLast= 3.51D-01 DXMaxT set to 1.20D+00
 ITU=  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00022   0.00055   0.00614   0.01000   0.02158
     Eigenvalues ---    0.02771   0.03672   0.06807   0.07110   0.07182
     Eigenvalues ---    0.07341   0.07705   0.10152   0.10639   0.14568
     Eigenvalues ---    0.15707   0.15920   0.15953   0.16096   0.16559
     Eigenvalues ---    0.16705   0.17125   0.22812   0.26160   0.28805
     Eigenvalues ---    0.36586   0.36911   0.37011   0.37097   0.37168
     Eigenvalues ---    0.37264   0.37291   0.37734   0.37842   0.47825
     Eigenvalues ---    0.530911000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-3.93965689D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.79617   -2.11690    3.76289   -2.26447   -0.17768
 Iteration  1 RMS(Cart)=  0.01077223 RMS(Int)=  0.00008241
 Iteration  2 RMS(Cart)=  0.00009414 RMS(Int)=  0.00000934
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000934
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541   0.00031   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008  -0.00005   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403   0.00007   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631   0.00004   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636  -0.00021   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335  -0.00005   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257  -0.00003   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525   0.00010   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037  -0.00014   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449  -0.00016   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587  -0.00001   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292  -0.00010   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916  -0.00012   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657  -0.00015   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00002   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00000   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434   0.00005   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461   0.00010   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321   0.00044   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469   0.00013   0.00000   0.00000   0.00000 101.30469
    R1        2.89561  -0.00033  -0.00095  -0.00080  -0.00174   2.89387
    R2        1.90899   0.00007   0.00016   0.00001   0.00016   1.90915
    R3        2.07792  -0.00006  -0.00022   0.00001  -0.00021   2.07771
    R4        2.07461  -0.00001   0.00012  -0.00010   0.00002   2.07463
    R5        1.91608  -0.00005  -0.00002  -0.00028  -0.00030   1.91578
    R6        2.77587   0.00000   0.00049   0.00012   0.00061   2.77648
    R7        2.07361  -0.00008  -0.00060   0.00017  -0.00042   2.07319
    R8        2.06356   0.00002   0.00027  -0.00004   0.00023   2.06379
    R9        2.07493  -0.00015  -0.00043  -0.00027  -0.00070   2.07423
   R10        2.06792  -0.00004   0.00018  -0.00012   0.00006   2.06798
   R11        2.07189   0.00009   0.00046  -0.00009   0.00037   2.07227
   R12        2.07346  -0.00014  -0.00096   0.00035  -0.00061   2.07285
    A1        2.12409  -0.00048  -0.00302   0.00064  -0.00239   2.12170
    A2        2.01056   0.00034   0.00297  -0.00067   0.00229   2.01285
    A3        2.09919   0.00011  -0.00006  -0.00014  -0.00021   2.09898
    A4        2.07080   0.00003  -0.00043   0.00017  -0.00027   2.07053
    A5        1.90254  -0.00004  -0.00023  -0.00020  -0.00043   1.90210
    A6        1.89585   0.00000  -0.00010  -0.00018  -0.00029   1.89557
    A7        1.89158   0.00004   0.00048  -0.00011   0.00037   1.89194
    A8        1.91937   0.00002   0.00039   0.00020   0.00059   1.91996
    A9        1.87480  -0.00001  -0.00057   0.00031  -0.00026   1.87453
   A10        2.08735   0.00017   0.00067   0.00062   0.00134   2.08869
   A11        2.14485  -0.00031  -0.00270  -0.00068  -0.00334   2.14151
   A12        2.04846   0.00014   0.00124   0.00007   0.00136   2.04982
   A13        1.93425  -0.00001  -0.00107   0.00002  -0.00107   1.93318
   A14        1.87904   0.00013   0.00303  -0.00006   0.00296   1.88200
   A15        1.94069  -0.00024  -0.00252   0.00045  -0.00206   1.93863
   A16        1.90883  -0.00010  -0.00127  -0.00036  -0.00165   1.90718
   A17        1.90467   0.00011   0.00134  -0.00051   0.00083   1.90551
   A18        1.89565   0.00011   0.00053   0.00048   0.00102   1.89668
   A19        1.90266  -0.00017  -0.00086  -0.00044  -0.00131   1.90135
   A20        1.89898  -0.00024  -0.00206  -0.00089  -0.00295   1.89603
   A21        1.97580   0.00054   0.00498   0.00039   0.00537   1.98117
   A22        1.88155  -0.00006  -0.00288   0.00024  -0.00265   1.87890
   A23        1.90370  -0.00003   0.00065   0.00036   0.00101   1.90471
   A24        1.89892  -0.00006  -0.00020   0.00034   0.00014   1.89906
    D1       -2.98895   0.00001   0.00326  -0.00018   0.00308  -2.98587
    D2        3.08307  -0.00016  -0.00203  -0.00108  -0.00312   3.07995
    D3        0.12035  -0.00008   0.00122  -0.00126  -0.00004   0.12031
    D4       -0.77883   0.00013  -0.00764  -0.00180  -0.00945  -0.78827
    D5        1.26884  -0.00018  -0.01275  -0.00226  -0.01501   1.25383
    D6       -2.90094  -0.00007  -0.01119  -0.00221  -0.01340  -2.91433
    D7        2.39457   0.00020  -0.00569  -0.00073  -0.00643   2.38815
    D8       -1.84095  -0.00010  -0.01080  -0.00119  -0.01199  -1.85294
    D9        0.27246   0.00000  -0.00924  -0.00113  -0.01038   0.26209
   D10        0.98892   0.00003   0.00044  -0.00028   0.00016   0.98908
   D11        3.02669   0.00000  -0.00042  -0.00013  -0.00055   3.02614
   D12        1.84715  -0.00005  -0.00317   0.00015  -0.00302   1.84412
   D13       -2.32867  -0.00003  -0.00273  -0.00014  -0.00286  -2.33153
   D14       -0.29089  -0.00006  -0.00359   0.00002  -0.00357  -0.29447
   D15       -2.17706   0.00002  -0.00004   0.00033   0.00029  -2.17677
   D16        0.96829  -0.00001  -0.00004   0.00033   0.00029   0.96858
   D17        2.06143  -0.00001   0.00015  -0.00009   0.00006   2.06150
   D18       -1.07640  -0.00004   0.00015  -0.00009   0.00006  -1.07634
   D19       -0.05806   0.00005  -0.00175   0.00091  -0.00084  -0.05890
   D20       -3.12128   0.00013   0.00777   0.00069   0.00845  -3.11283
   D21        3.08739   0.00001  -0.00175   0.00091  -0.00084   3.08655
   D22        0.02417   0.00009   0.00777   0.00069   0.00845   0.03262
   D23       -2.19376  -0.00002  -0.02764   0.00407  -0.02358  -2.21734
   D24       -0.10690  -0.00007  -0.02799   0.00360  -0.02438  -0.13129
   D25        1.96764   0.00001  -0.02689   0.00440  -0.02250   1.94515
   D26        1.02457   0.00005  -0.01831   0.00382  -0.01449   1.01008
   D27        3.11143   0.00001  -0.01866   0.00335  -0.01529   3.09613
   D28       -1.09721   0.00008  -0.01755   0.00415  -0.01341  -1.11062
         Item               Value     Threshold  Converged?
 Maximum Force            0.000537     0.000450     NO 
 RMS     Force            0.000145     0.000300     YES
 Maximum Displacement     0.047169     0.001800     NO 
 RMS     Displacement     0.010781     0.001200     NO 
 Predicted change in Energy=-4.903114D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.116231   17.129980   54.474926
      9          1           0      -20.174259   17.137144   52.704975
     10          1           0      -21.474779   19.049265   52.774313
     11          1           0      -17.840384   16.350014   53.703705
     12          6           0      -16.156345   17.660792   53.630228
     13          1           0      -15.620238   17.127613   52.835306
     14          1           0      -16.061537   18.736897   53.469886
     15          1           0      -15.707216   17.409035   54.599614
     16          6           0      -22.027752   20.807576   54.537165
     17          1           0      -22.561961   20.913487   55.486355
     18          1           0      -21.481053   21.741007   54.357310
     19          1           0      -22.755463   20.662665   53.729303
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.695860   2.694729   2.091120   1.099475   2.137966
     9  H    3.304717   3.805745   2.085156   1.097846   2.157311
    10  H    2.036485   3.144890   1.010278   2.133796   3.139845
    11  H    4.689144   4.474982   3.990860   2.565398   2.034572
    12  C    5.356970   4.973473   4.943520   3.824071   2.459275
    13  H    6.235926   5.965897   5.659168   4.468063   3.215560
    14  H    5.179766   4.825955   4.898551   4.038365   2.528609
    15  H    5.768729   5.167324   5.529599   4.404395   3.133765
    16  C    1.531370   2.412089   2.420794   3.791642   4.428545
    17  H    2.151855   2.652122   3.219691   4.495988   5.188392
    18  H    2.149602   2.804775   3.038254   4.322239   4.628095
    19  H    2.211016   3.312562   2.562167   4.017768   4.855781
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.110595   2.680886   0.000000
     9  H    3.092675   2.746934   1.770916   0.000000
    10  H    3.286165   4.333177   2.901964   2.313518   0.000000
    11  H    3.150604   1.013786   2.526383   2.657820   4.621531
    12  C    2.800464   1.469251   4.083623   4.156192   5.562929
    13  H    3.614820   2.122533   4.785636   4.555895   6.162151
    14  H    2.351071   2.081841   4.475805   4.478703   5.466679
    15  H    3.480765   2.126817   4.419596   4.859841   6.267923
    16  C    4.096908   5.718224   4.145178   4.501603   2.550507
    17  H    4.920086   6.414136   4.617305   5.262885   3.465900
    18  H    4.006556   5.933695   4.810213   5.062951   3.122722
    19  H    4.621920   6.152612   4.472289   4.487891   2.270511
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.135304   0.000000
    13  H    2.507553   1.097083   0.000000
    14  H    2.985996   1.092108   1.785282   0.000000
    15  H    2.544520   1.097637   1.788728   1.779058   0.000000
    16  C    6.172404   6.722962   7.582525   6.404882   7.176570
    17  H    6.804147   7.420050   8.339569   7.145572   7.749517
    18  H    6.537926   6.747542   7.612427   6.259660   7.222318
    19  H    6.538931   7.250477   8.012943   6.970260   7.811615
                   16         17         18         19
    16  C    0.000000
    17  H    1.094330   0.000000
    18  H    1.096596   1.768586   0.000000
    19  H    1.096906   1.785381   1.783630   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.910492   -0.126545    0.238546
      2          8           0        1.422107   -0.861269    1.091439
      3          7           0        1.275613    0.932839   -0.257413
      4          6           0       -0.075746    1.252321    0.182763
      5          6           0       -1.094646    0.187760   -0.186273
      6          8           0       -0.758518   -0.790211   -0.855919
      7          7           0       -2.341843    0.373727    0.243267
      8          1           0       -0.077341    1.370141    1.275906
      9          1           0       -0.366781    2.217511   -0.251946
     10          1           0        1.656680    1.429683   -1.050254
     11          1           0       -2.556373    1.170897    0.831705
     12          6           0       -3.420518   -0.591356   -0.009269
     13          1           0       -4.285068   -0.096793   -0.469215
     14          1           0       -3.035472   -1.352321   -0.691451
     15          1           0       -3.737710   -1.081022    0.920475
     16          6           0        3.290473   -0.404761   -0.364235
     17          1           0        3.985494   -0.658982    0.441914
     18          1           0        3.214818   -1.276417   -1.025305
     19          1           0        3.696315    0.438678   -0.936166
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2171033      0.8366665      0.7914279
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.5674301664 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10357.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.08D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000176   -0.000053   -0.000061 Ang=   0.02 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277664.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.457365634     A.U. after   11 cycles
            NFock= 11  Conv=0.66D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10357.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1           0.000023231    0.000010630    0.000011062
      9        1           0.000013369    0.000004701    0.000005766
     10        1          -0.000006713    0.000002584   -0.000010006
     11        1           0.000045194   -0.000030521    0.000046864
     12        6           0.000147177   -0.000241825   -0.000033993
     13        1           0.000009218   -0.000064087   -0.000010294
     14        1          -0.000250992   -0.000115389    0.000095244
     15        1           0.000158363    0.000015922    0.000061017
     16        6          -0.000008290    0.000021924    0.000011084
     17        1          -0.000015228    0.000003871   -0.000000663
     18        1          -0.000001382    0.000005532   -0.000005701
     19        1           0.000002233    0.000003743    0.000009150
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000250992 RMS     0.000060328

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000583245 RMS     0.000104141
 Search for a local minimum.
 Step number  18 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18
 DE= -4.29D-06 DEPred=-4.90D-06 R= 8.75D-01
 TightC=F SS=  1.41D+00  RLast= 5.80D-02 DXNew= 2.0182D+00 1.7385D-01
 Trust test= 8.75D-01 RLast= 5.80D-02 DXMaxT set to 1.20D+00
 ITU=  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00021   0.00054   0.00616   0.00984   0.02050
     Eigenvalues ---    0.02730   0.03570   0.06703   0.06999   0.07244
     Eigenvalues ---    0.07378   0.07717   0.10164   0.10645   0.15288
     Eigenvalues ---    0.15725   0.15932   0.16086   0.16358   0.16499
     Eigenvalues ---    0.16701   0.17807   0.24024   0.26127   0.28669
     Eigenvalues ---    0.36570   0.36933   0.37015   0.37119   0.37171
     Eigenvalues ---    0.37263   0.37516   0.37747   0.37901   0.47793
     Eigenvalues ---    0.531011000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-1.18639664D-06.
 DidBck=T Rises=F RFO-DIIS coefs:    0.57063    1.00741   -0.98129    1.47897   -1.07571
 Iteration  1 RMS(Cart)=  0.02072933 RMS(Int)=  0.00056741
 Iteration  2 RMS(Cart)=  0.00058649 RMS(Int)=  0.00000231
 Iteration  3 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000230
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541  -0.00002   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008   0.00003   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403   0.00002   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631   0.00001   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636   0.00000   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335   0.00000   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257  -0.00002   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525   0.00000   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037  -0.00001   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449   0.00004   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587   0.00002   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292   0.00002   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916   0.00014   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657   0.00015   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00003   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00000   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434  -0.00001   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461  -0.00003   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321  -0.00058   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469   0.00014   0.00000   0.00000   0.00000 101.30469
    R1        2.89387   0.00004   0.00051  -0.00048   0.00003   2.89390
    R2        1.90915   0.00001  -0.00002   0.00007   0.00005   1.90920
    R3        2.07771   0.00000  -0.00001   0.00000  -0.00001   2.07770
    R4        2.07463  -0.00001   0.00007  -0.00007  -0.00001   2.07462
    R5        1.91578   0.00002   0.00024  -0.00011   0.00012   1.91590
    R6        2.77648  -0.00003  -0.00025   0.00009  -0.00016   2.77632
    R7        2.07319   0.00004   0.00038   0.00012   0.00049   2.07368
    R8        2.06379  -0.00015  -0.00011  -0.00019  -0.00030   2.06348
    R9        2.07423   0.00012   0.00000  -0.00004  -0.00004   2.07419
   R10        2.06798   0.00001   0.00001   0.00001   0.00002   2.06800
   R11        2.07227   0.00000   0.00004  -0.00002   0.00002   2.07229
   R12        2.07285  -0.00001  -0.00012   0.00012   0.00000   2.07285
    A1        2.12170  -0.00001  -0.00017   0.00015  -0.00002   2.12169
    A2        2.01285   0.00003   0.00018  -0.00016   0.00002   2.01287
    A3        2.09898   0.00001   0.00012  -0.00013  -0.00001   2.09897
    A4        2.07053   0.00001  -0.00012   0.00008  -0.00004   2.07049
    A5        1.90210   0.00001   0.00022  -0.00012   0.00010   1.90221
    A6        1.89557   0.00002   0.00014  -0.00004   0.00010   1.89567
    A7        1.89194  -0.00002   0.00007  -0.00019  -0.00012   1.89183
    A8        1.91996   0.00000  -0.00029   0.00014  -0.00014   1.91981
    A9        1.87453   0.00001  -0.00015   0.00021   0.00006   1.87459
   A10        2.08869  -0.00014  -0.00086   0.00021  -0.00064   2.08805
   A11        2.14151   0.00038   0.00171   0.00011   0.00183   2.14335
   A12        2.04982  -0.00024  -0.00052  -0.00040  -0.00091   2.04891
   A13        1.93318   0.00000   0.00265  -0.00004   0.00261   1.93579
   A14        1.88200  -0.00038  -0.00205  -0.00106  -0.00311   1.87889
   A15        1.93863   0.00024  -0.00142   0.00085  -0.00056   1.93807
   A16        1.90718   0.00017  -0.00069   0.00011  -0.00059   1.90659
   A17        1.90551  -0.00006  -0.00010  -0.00014  -0.00024   1.90527
   A18        1.89668   0.00003   0.00158   0.00028   0.00186   1.89853
   A19        1.90135   0.00002   0.00030  -0.00030  -0.00001   1.90134
   A20        1.89603   0.00000   0.00060  -0.00063  -0.00003   1.89600
   A21        1.98117   0.00000  -0.00050   0.00057   0.00006   1.98123
   A22        1.87890   0.00000  -0.00002   0.00003   0.00000   1.87890
   A23        1.90471  -0.00001  -0.00015   0.00011  -0.00004   1.90467
   A24        1.89906  -0.00001  -0.00020   0.00020   0.00000   1.89906
    D1       -2.98587  -0.00001   0.00006   0.00030   0.00036  -2.98552
    D2        3.07995   0.00000   0.00007  -0.00014  -0.00007   3.07988
    D3        0.12031   0.00000   0.00013   0.00016   0.00029   0.12059
    D4       -0.78827   0.00000   0.00631  -0.00592   0.00039  -0.78788
    D5        1.25383   0.00001   0.00678  -0.00641   0.00038   1.25421
    D6       -2.91433   0.00000   0.00663  -0.00623   0.00040  -2.91393
    D7        2.38815  -0.00001   0.00624  -0.00578   0.00046   2.38860
    D8       -1.85294   0.00000   0.00671  -0.00627   0.00044  -1.85249
    D9        0.26209   0.00000   0.00656  -0.00609   0.00047   0.26255
   D10        0.98908  -0.00002   0.00025  -0.00033  -0.00008   0.98900
   D11        3.02614   0.00000   0.00027  -0.00016   0.00011   3.02625
   D12        1.84412   0.00000  -0.00003  -0.00031  -0.00035   1.84378
   D13       -2.33153  -0.00002   0.00021  -0.00064  -0.00043  -2.33196
   D14       -0.29447   0.00000   0.00023  -0.00047  -0.00024  -0.29471
   D15       -2.17677   0.00000  -0.00033   0.00029  -0.00005  -2.17681
   D16        0.96858  -0.00001  -0.00033   0.00029  -0.00005   0.96854
   D17        2.06150   0.00000  -0.00003   0.00006   0.00003   2.06153
   D18       -1.07634   0.00000  -0.00003   0.00006   0.00003  -1.07631
   D19       -0.05890   0.00000   0.00350   0.00005   0.00355  -0.05535
   D20       -3.11283   0.00000  -0.00156   0.00106  -0.00050  -3.11333
   D21        3.08655  -0.00001   0.00350   0.00005   0.00355   3.09010
   D22        0.03262  -0.00001  -0.00156   0.00106  -0.00050   0.03212
   D23       -2.21734   0.00005   0.05694   0.00066   0.05760  -2.15974
   D24       -0.13129   0.00003   0.05637   0.00011   0.05648  -0.07481
   D25        1.94515  -0.00004   0.05621   0.00029   0.05650   2.00164
   D26        1.01008   0.00005   0.05200   0.00162   0.05362   1.06370
   D27        3.09613   0.00003   0.05143   0.00107   0.05250  -3.13455
   D28       -1.11062  -0.00004   0.05127   0.00124   0.05252  -1.05810
         Item               Value     Threshold  Converged?
 Maximum Force            0.000383     0.000450     YES
 RMS     Force            0.000089     0.000300     YES
 Maximum Displacement     0.107965     0.001800     NO 
 RMS     Displacement     0.020736     0.001200     NO 
 Predicted change in Energy=-4.487399D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.116093   17.129963   54.474930
      9          1           0      -20.174102   17.137144   52.704946
     10          1           0      -21.474553   19.049440   52.774185
     11          1           0      -17.841146   16.349847   53.700607
     12          6           0      -16.155807   17.658132   53.629681
     13          1           0      -15.628470   17.170824   52.799856
     14          1           0      -16.065023   18.741447   53.527018
     15          1           0      -15.694959   17.353246   54.578059
     16          6           0      -22.027689   20.807649   54.537147
     17          1           0      -22.561594   20.913877   55.486482
     18          1           0      -21.480922   21.740971   54.356869
     19          1           0      -22.755698   20.662632   53.729572
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.695922   2.694751   2.091191   1.099471   2.137875
     9  H    3.304775   3.805774   2.085228   1.097842   2.157204
    10  H    2.036499   3.144894   1.010305   2.133792   3.139711
    11  H    4.689379   4.476029   3.990302   2.564714   2.034258
    12  C    5.358558   4.975153   4.944677   3.824674   2.460426
    13  H    6.221843   5.958854   5.643472   4.460201   3.201447
    14  H    5.162772   4.796638   4.893596   4.034846   2.524548
    15  H    5.802275   5.205903   5.552146   4.416204   3.153329
    16  C    1.531384   2.412089   2.420818   3.791662   4.428533
    17  H    2.151867   2.652001   3.219833   4.496104   5.188354
    18  H    2.149602   2.804894   3.038089   4.322082   4.627910
    19  H    2.211072   3.312570   2.562320   4.017916   4.855977
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.110528   2.680758   0.000000
     9  H    3.092587   2.746795   1.770949   0.000000
    10  H    3.285953   4.333069   2.902127   2.313622   0.000000
    11  H    3.150466   1.013851   2.526566   2.655910   4.620357
    12  C    2.802562   1.469165   4.083782   4.156111   5.563872
    13  H    3.587760   2.124505   4.790230   4.546747   6.140566
    14  H    2.346139   2.079366   4.461680   4.487107   5.470342
    15  H    3.516367   2.126325   4.427970   4.859832   6.287666
    16  C    4.096869   5.718215   4.145292   4.501706   2.550547
    17  H    4.919934   6.414107   4.617545   5.263153   3.466170
    18  H    4.006338   5.933527   4.810208   5.062792   3.122382
    19  H    4.622151   6.152797   4.472452   4.488159   2.270789
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.134715   0.000000
    13  H    2.526122   1.097343   0.000000
    14  H    2.984041   1.091949   1.784992   0.000000
    15  H    2.526430   1.097614   1.788771   1.780094   0.000000
    16  C    6.172433   6.724726   7.562716   6.390848   7.213739
    17  H    6.804582   7.421704   8.324458   7.124913   7.788068
    18  H    6.537803   6.749461   7.586945   6.246420   7.264876
    19  H    6.538637   7.252279   7.990899   6.963987   7.843851
                   16         17         18         19
    16  C    0.000000
    17  H    1.094339   0.000000
    18  H    1.096606   1.768605   0.000000
    19  H    1.096907   1.785367   1.783639   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.910722   -0.126474    0.238584
      2          8           0        1.422422   -0.861560    1.091213
      3          7           0        1.275662    0.932928   -0.257105
      4          6           0       -0.075800    1.251992    0.183058
      5          6           0       -1.094446    0.187329   -0.186386
      6          8           0       -0.758058   -0.790367   -0.856302
      7          7           0       -2.341718    0.372904    0.243109
      8          1           0       -0.077637    1.369420    1.276238
      9          1           0       -0.367146    2.217190   -0.251418
     10          1           0        1.656550    1.429913   -1.049976
     11          1           0       -2.556481    1.171793    0.829236
     12          6           0       -3.421972   -0.590394   -0.008996
     13          1           0       -4.264526   -0.108866   -0.521241
     14          1           0       -3.018715   -1.381213   -0.644874
     15          1           0       -3.777948   -1.037528    0.928079
     16          6           0        3.290786   -0.404292   -0.364224
     17          1           0        3.985707   -0.659064    0.441848
     18          1           0        3.215179   -1.275519   -1.025882
     19          1           0        3.696763    0.439498   -0.935543
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2184105      0.8364171      0.7912522
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.5536220186 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10356.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.09D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000836    0.000172    0.000041 Ang=   0.10 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277650.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.457369744     A.U. after   11 cycles
            NFock= 11  Conv=0.56D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10356.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1           0.000007000    0.000010772    0.000005594
      9        1           0.000002367    0.000006563    0.000005910
     10        1          -0.000001411   -0.000002906    0.000010620
     11        1          -0.000001479   -0.000003449    0.000008879
     12        6          -0.000015505   -0.000005505   -0.000011380
     13        1          -0.000014045   -0.000002643    0.000001036
     14        1           0.000030539    0.000015177    0.000009144
     15        1           0.000001048   -0.000002584    0.000007205
     16        6          -0.000007347    0.000024738    0.000016714
     17        1          -0.000009418    0.000002967   -0.000005390
     18        1          -0.000005557    0.000001993   -0.000004415
     19        1           0.000006871   -0.000000960    0.000006336
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000030539 RMS     0.000007972

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000049867 RMS     0.000012467
 Search for a local minimum.
 Step number  19 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19
 DE= -4.11D-06 DEPred=-4.49D-06 R= 9.16D-01
 TightC=F SS=  1.41D+00  RLast= 1.35D-01 DXNew= 2.0182D+00 4.0407D-01
 Trust test= 9.16D-01 RLast= 1.35D-01 DXMaxT set to 1.20D+00
 ITU=  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00022   0.00054   0.00617   0.00987   0.02073
     Eigenvalues ---    0.02727   0.03594   0.06740   0.07055   0.07294
     Eigenvalues ---    0.07409   0.07729   0.10164   0.10645   0.15481
     Eigenvalues ---    0.15791   0.15936   0.16079   0.16290   0.16540
     Eigenvalues ---    0.16700   0.18713   0.23954   0.26901   0.28658
     Eigenvalues ---    0.36568   0.36949   0.37013   0.37108   0.37171
     Eigenvalues ---    0.37261   0.37598   0.37748   0.38144   0.47790
     Eigenvalues ---    0.531001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-2.13295046D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    0.91886    0.08094    0.09425   -0.04860   -0.04545
 Iteration  1 RMS(Cart)=  0.00561833 RMS(Int)=  0.00004154
 Iteration  2 RMS(Cart)=  0.00004288 RMS(Int)=  0.00000073
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000073
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541  -0.00001   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008   0.00002   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403   0.00002   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631   0.00000   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636   0.00000   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335   0.00000   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257  -0.00001   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525   0.00000   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037   0.00001   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449   0.00001   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587   0.00002   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292   0.00001   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916   0.00002   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657   0.00002   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00000   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00000   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434   0.00000   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461  -0.00002   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321  -0.00002   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469   0.00001   0.00000   0.00000   0.00000 101.30469
    R1        2.89390   0.00003   0.00005   0.00006   0.00010   2.89400
    R2        1.90920  -0.00001   0.00000   0.00000   0.00000   1.90920
    R3        2.07770   0.00000   0.00000   0.00000   0.00000   2.07770
    R4        2.07462  -0.00001   0.00001  -0.00003  -0.00002   2.07460
    R5        1.91590   0.00000   0.00003   0.00001   0.00004   1.91594
    R6        2.77632   0.00000  -0.00005   0.00002  -0.00002   2.77630
    R7        2.07368  -0.00001   0.00011  -0.00001   0.00011   2.07378
    R8        2.06348   0.00002  -0.00001   0.00002   0.00001   2.06349
    R9        2.07419   0.00001  -0.00004   0.00002  -0.00002   2.07417
   R10        2.06800   0.00000   0.00001   0.00001   0.00001   2.06801
   R11        2.07229   0.00000  -0.00001   0.00000  -0.00001   2.07228
   R12        2.07285  -0.00001   0.00000  -0.00002  -0.00002   2.07283
    A1        2.12169   0.00000   0.00002  -0.00006  -0.00004   2.12165
    A2        2.01287   0.00002  -0.00002   0.00006   0.00004   2.01291
    A3        2.09897   0.00000   0.00002  -0.00002   0.00000   2.09897
    A4        2.07049   0.00000  -0.00002   0.00004   0.00002   2.07051
    A5        1.90221   0.00000   0.00004  -0.00003   0.00001   1.90221
    A6        1.89567   0.00000   0.00001   0.00004   0.00005   1.89572
    A7        1.89183  -0.00001   0.00003  -0.00012  -0.00009   1.89174
    A8        1.91981   0.00000  -0.00005   0.00004  -0.00002   1.91980
    A9        1.87459   0.00001  -0.00003   0.00008   0.00005   1.87465
   A10        2.08805  -0.00002  -0.00014  -0.00006  -0.00020   2.08785
   A11        2.14335   0.00005   0.00031   0.00018   0.00049   2.14383
   A12        2.04891  -0.00002  -0.00007  -0.00014  -0.00021   2.04870
   A13        1.93579  -0.00003   0.00071  -0.00019   0.00052   1.93631
   A14        1.87889   0.00005  -0.00043   0.00020  -0.00023   1.87866
   A15        1.93807  -0.00001  -0.00042   0.00002  -0.00040   1.93767
   A16        1.90659  -0.00001  -0.00028   0.00003  -0.00025   1.90634
   A17        1.90527   0.00001  -0.00008  -0.00001  -0.00008   1.90519
   A18        1.89853  -0.00002   0.00048  -0.00005   0.00043   1.89897
   A19        1.90134   0.00001   0.00003   0.00008   0.00010   1.90144
   A20        1.89600   0.00001   0.00007  -0.00002   0.00005   1.89606
   A21        1.98123  -0.00001  -0.00008   0.00001  -0.00008   1.98116
   A22        1.87890   0.00000   0.00002   0.00000   0.00002   1.87892
   A23        1.90467  -0.00001  -0.00003  -0.00004  -0.00007   1.90460
   A24        1.89906   0.00000   0.00000  -0.00003  -0.00003   1.89904
    D1       -2.98552  -0.00001   0.00006  -0.00018  -0.00012  -2.98564
    D2        3.07988   0.00000   0.00008  -0.00002   0.00006   3.07995
    D3        0.12059   0.00000   0.00014  -0.00020  -0.00006   0.12053
    D4       -0.78788   0.00000   0.00027  -0.00110  -0.00083  -0.78871
    D5        1.25421   0.00001   0.00035  -0.00107  -0.00072   1.25349
    D6       -2.91393   0.00000   0.00035  -0.00111  -0.00076  -2.91469
    D7        2.38860  -0.00001   0.00019  -0.00108  -0.00089   2.38771
    D8       -1.85249   0.00000   0.00027  -0.00105  -0.00078  -1.85327
    D9        0.26255   0.00000   0.00027  -0.00109  -0.00083   0.26173
   D10        0.98900  -0.00001   0.00006  -0.00017  -0.00011   0.98889
   D11        3.02625   0.00000   0.00006  -0.00007  -0.00002   3.02623
   D12        1.84378   0.00000  -0.00005   0.00017   0.00012   1.84390
   D13       -2.33196   0.00000   0.00001   0.00000   0.00001  -2.33194
   D14       -0.29471   0.00000   0.00001   0.00010   0.00011  -0.29460
   D15       -2.17681   0.00000  -0.00007   0.00013   0.00006  -2.17676
   D16        0.96854   0.00000  -0.00007   0.00013   0.00006   0.96859
   D17        2.06153   0.00000  -0.00002   0.00007   0.00005   2.06158
   D18       -1.07631   0.00000  -0.00002   0.00007   0.00005  -1.07626
   D19       -0.05535   0.00000   0.00101  -0.00008   0.00093  -0.05442
   D20       -3.11333   0.00000  -0.00032   0.00022  -0.00010  -3.11343
   D21        3.09010   0.00000   0.00101  -0.00008   0.00093   3.09104
   D22        0.03212   0.00000  -0.00032   0.00022  -0.00010   0.03202
   D23       -2.15974  -0.00001   0.01560  -0.00020   0.01539  -2.14435
   D24       -0.07481   0.00000   0.01541  -0.00016   0.01525  -0.05955
   D25        2.00164   0.00001   0.01549  -0.00008   0.01541   2.01705
   D26        1.06370   0.00000   0.01430   0.00009   0.01439   1.07808
   D27       -3.13455   0.00001   0.01412   0.00013   0.01425  -3.12030
   D28       -1.05810   0.00001   0.01419   0.00021   0.01440  -1.04370
         Item               Value     Threshold  Converged?
 Maximum Force            0.000050     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.029520     0.001800     NO 
 RMS     Displacement     0.005619     0.001200     NO 
 Predicted change in Energy=-9.784782D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.116014   17.130025   54.474985
      9          1           0      -20.174069   17.137109   52.704976
     10          1           0      -21.474638   19.049384   52.774224
     11          1           0      -17.841382   16.349810   53.699793
     12          6           0      -16.155657   17.657431   53.629583
     13          1           0      -15.630866   17.182657   52.790853
     14          1           0      -16.065167   18.742149   53.542639
     15          1           0      -15.691948   17.338137   54.571790
     16          6           0      -22.027771   20.807659   54.537237
     17          1           0      -22.562322   20.913334   55.486278
     18          1           0      -21.481055   21.741158   54.357747
     19          1           0      -22.755277   20.662960   53.729165
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.695886   2.694676   2.091195   1.099470   2.137807
     9  H    3.304793   3.805773   2.085256   1.097832   2.157185
    10  H    2.036499   3.144899   1.010305   2.133803   3.139767
    11  H    4.689413   4.476280   3.990125   2.564502   2.034158
    12  C    5.358976   4.975584   4.944990   3.824842   2.460739
    13  H    6.217736   5.956569   5.639028   4.457907   3.197446
    14  H    5.159100   4.789515   4.893176   4.034678   2.524352
    15  H    5.811161   5.216242   5.557986   4.419147   3.158395
    16  C    1.531438   2.412113   2.420896   3.791737   4.428623
    17  H    2.151996   2.652357   3.219727   4.496055   5.188565
    18  H    2.149687   2.804693   3.038505   4.322457   4.628285
    19  H    2.211061   3.312602   2.562240   4.017848   4.855761
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.110452   2.680697   0.000000
     9  H    3.092585   2.746756   1.770975   0.000000
    10  H    3.286034   4.333116   2.902135   2.313671   0.000000
    11  H    3.150420   1.013872   2.526581   2.655358   4.620057
    12  C    2.803123   1.469152   4.083784   4.156112   5.564237
    13  H    3.580224   2.124905   4.791203   4.544242   6.134706
    14  H    2.345969   2.079186   4.458427   4.490090   5.472407
    15  H    3.525771   2.126024   4.430016   4.859508   6.292783
    16  C    4.096970   5.718300   4.145320   4.501814   2.550627
    17  H    4.920322   6.414308   4.617419   5.263010   3.465920
    18  H    4.006736   5.933864   4.810366   5.063313   3.123016
    19  H    4.621811   6.152613   4.472537   4.488121   2.270589
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.134590   0.000000
    13  H    2.531045   1.097399   0.000000
    14  H    2.983777   1.091952   1.784885   0.000000
    15  H    2.521357   1.097602   1.788755   1.780363   0.000000
    16  C    6.172486   6.725287   7.557175   6.388130   7.223671
    17  H    6.804745   7.422504   8.320358   7.120730   7.798741
    18  H    6.538101   6.750327   7.580224   6.244221   7.276412
    19  H    6.538386   7.252455   7.984371   6.962893   7.852075
                   16         17         18         19
    16  C    0.000000
    17  H    1.094345   0.000000
    18  H    1.096602   1.768619   0.000000
    19  H    1.096897   1.785319   1.783611   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.910772   -0.126470    0.238564
      2          8           0        1.422492   -0.861660    1.091115
      3          7           0        1.275668    0.932946   -0.257040
      4          6           0       -0.075819    1.251901    0.183125
      5          6           0       -1.094404    0.187221   -0.186437
      6          8           0       -0.757953   -0.790397   -0.856437
      7          7           0       -2.341693    0.372693    0.243049
      8          1           0       -0.077712    1.369117    1.276327
      9          1           0       -0.367243    2.217119   -0.251227
     10          1           0        1.656603    1.430088   -1.049791
     11          1           0       -2.556480    1.172041    0.828580
     12          6           0       -3.422367   -0.590152   -0.008911
     13          1           0       -4.258655   -0.112386   -0.534885
     14          1           0       -3.015107   -1.389093   -0.631960
     15          1           0       -3.788682   -1.025384    0.929767
     16          6           0        3.290955   -0.404171   -0.364164
     17          1           0        3.986119   -0.658120    0.441969
     18          1           0        3.215683   -1.275813   -1.025307
     19          1           0        3.696517    0.439441   -0.936022
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2187763      0.8363347      0.7911884
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.5464780931 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10356.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.09D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000243    0.000046    0.000011 Ang=   0.03 deg.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=14277609.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -456.457369788     A.U. after   10 cycles
            NFock= 10  Conv=0.87D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10356.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1          -0.000001075    0.000006069    0.000002549
      9        1          -0.000002658    0.000004599    0.000002632
     10        1           0.000001340   -0.000002781    0.000009498
     11        1          -0.000001097    0.000006964   -0.000002598
     12        6          -0.000039014    0.000033657    0.000009679
     13        1          -0.000004209    0.000013747    0.000000307
     14        1           0.000051210    0.000016918   -0.000015122
     15        1          -0.000024529   -0.000001505   -0.000006279
     16        6          -0.000001097    0.000002777    0.000003823
     17        1           0.000001188   -0.000002412   -0.000002257
     18        1          -0.000000041   -0.000002346   -0.000001398
     19        1          -0.000000462    0.000000743   -0.000000791
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000051210 RMS     0.000011095

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000088790 RMS     0.000016389
 Search for a local minimum.
 Step number  20 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   20
 DE= -4.40D-08 DEPred=-9.78D-08 R= 4.49D-01
 Trust test= 4.49D-01 RLast= 3.65D-02 DXMaxT set to 1.20D+00
 ITU=  0  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00029   0.00054   0.00617   0.00985   0.02064
     Eigenvalues ---    0.02715   0.03592   0.06733   0.07046   0.07260
     Eigenvalues ---    0.07406   0.07732   0.10169   0.10640   0.15447
     Eigenvalues ---    0.15733   0.15924   0.16082   0.16292   0.16535
     Eigenvalues ---    0.16694   0.18954   0.23965   0.27675   0.28667
     Eigenvalues ---    0.36560   0.36966   0.37018   0.37115   0.37171
     Eigenvalues ---    0.37260   0.37599   0.37748   0.38273   0.47791
     Eigenvalues ---    0.530781000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-2.71121598D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.11323   -0.28023    0.17317   -0.01368    0.00751
 Iteration  1 RMS(Cart)=  0.00330837 RMS(Int)=  0.00001444
 Iteration  2 RMS(Cart)=  0.00001492 RMS(Int)=  0.00000013
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000013
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541   0.00000   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008   0.00000   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403   0.00000   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631   0.00000   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636   0.00000   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335   0.00000   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257   0.00000   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525   0.00000   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037   0.00001   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449   0.00000   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587   0.00001   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292   0.00000   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916  -0.00002   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657  -0.00002   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00000   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00000   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434   0.00000   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461   0.00000   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321   0.00009   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469  -0.00001   0.00000   0.00000   0.00000 101.30469
    R1        2.89400   0.00000   0.00000   0.00000   0.00000   2.89400
    R2        1.90920  -0.00001  -0.00001  -0.00001  -0.00002   1.90918
    R3        2.07770   0.00000   0.00000   0.00000   0.00000   2.07770
    R4        2.07460   0.00000   0.00000  -0.00001  -0.00001   2.07459
    R5        1.91594  -0.00001  -0.00002  -0.00001  -0.00003   1.91592
    R6        2.77630   0.00000   0.00003  -0.00002   0.00001   2.77631
    R7        2.07378  -0.00001  -0.00008   0.00000  -0.00008   2.07371
    R8        2.06349   0.00002   0.00005  -0.00002   0.00004   2.06353
    R9        2.07417  -0.00002   0.00000   0.00001   0.00001   2.07418
   R10        2.06801   0.00000   0.00000   0.00000   0.00000   2.06801
   R11        2.07228   0.00000   0.00000   0.00000   0.00000   2.07227
   R12        2.07283   0.00000   0.00000   0.00001   0.00000   2.07284
    A1        2.12165   0.00000  -0.00001   0.00000   0.00000   2.12164
    A2        2.01291   0.00000   0.00001   0.00000   0.00001   2.01291
    A3        2.09897   0.00000   0.00000   0.00000   0.00000   2.09897
    A4        2.07051   0.00000   0.00001   0.00001   0.00002   2.07053
    A5        1.90221  -0.00001  -0.00002  -0.00003  -0.00005   1.90216
    A6        1.89572  -0.00001  -0.00001   0.00000  -0.00001   1.89571
    A7        1.89174   0.00000   0.00001  -0.00003  -0.00002   1.89172
    A8        1.91980   0.00000   0.00003   0.00003   0.00005   1.91985
    A9        1.87465   0.00000   0.00000   0.00003   0.00003   1.87468
   A10        2.08785   0.00002   0.00010   0.00002   0.00013   2.08797
   A11        2.14383  -0.00005  -0.00029   0.00001  -0.00028   2.14356
   A12        2.04870   0.00003   0.00014  -0.00005   0.00009   2.04879
   A13        1.93631  -0.00001  -0.00043   0.00000  -0.00043   1.93588
   A14        1.87866   0.00008   0.00054   0.00003   0.00057   1.87923
   A15        1.93767  -0.00004   0.00007   0.00002   0.00009   1.93776
   A16        1.90634  -0.00003   0.00008  -0.00005   0.00003   1.90637
   A17        1.90519   0.00001   0.00004   0.00002   0.00006   1.90525
   A18        1.89897  -0.00001  -0.00029  -0.00001  -0.00031   1.89866
   A19        1.90144   0.00000   0.00001  -0.00002  -0.00001   1.90143
   A20        1.89606   0.00000   0.00000  -0.00001  -0.00001   1.89604
   A21        1.98116   0.00000   0.00000   0.00002   0.00002   1.98117
   A22        1.87892   0.00000  -0.00001   0.00002   0.00001   1.87893
   A23        1.90460   0.00000   0.00000   0.00000   0.00000   1.90460
   A24        1.89904   0.00000   0.00000   0.00000   0.00000   1.89903
    D1       -2.98564   0.00000  -0.00007  -0.00007  -0.00014  -2.98578
    D2        3.07995   0.00000   0.00001   0.00003   0.00003   3.07998
    D3        0.12053   0.00000  -0.00006  -0.00005  -0.00011   0.12042
    D4       -0.78871   0.00000  -0.00029   0.00015  -0.00014  -0.78885
    D5        1.25349   0.00000  -0.00030   0.00016  -0.00014   1.25335
    D6       -2.91469   0.00000  -0.00030   0.00016  -0.00014  -2.91484
    D7        2.38771   0.00000  -0.00030   0.00013  -0.00017   2.38754
    D8       -1.85327   0.00000  -0.00031   0.00014  -0.00017  -1.85344
    D9        0.26173   0.00000  -0.00031   0.00014  -0.00017   0.26155
   D10        0.98889   0.00000   0.00000  -0.00006  -0.00006   0.98883
   D11        3.02623   0.00000  -0.00003  -0.00003  -0.00006   3.02618
   D12        1.84390   0.00000   0.00007   0.00007   0.00014   1.84404
   D13       -2.33194   0.00000   0.00007   0.00001   0.00008  -2.33186
   D14       -0.29460   0.00000   0.00004   0.00004   0.00008  -0.29452
   D15       -2.17676   0.00000   0.00002   0.00006   0.00008  -2.17668
   D16        0.96859   0.00000   0.00002   0.00006   0.00008   0.96867
   D17        2.06158   0.00000   0.00000   0.00002   0.00002   2.06160
   D18       -1.07626   0.00000   0.00000   0.00002   0.00002  -1.07623
   D19       -0.05442   0.00000  -0.00056  -0.00013  -0.00070  -0.05511
   D20       -3.11343   0.00000   0.00012   0.00003   0.00015  -3.11328
   D21        3.09104   0.00000  -0.00056  -0.00013  -0.00070   3.09034
   D22        0.03202   0.00000   0.00012   0.00003   0.00015   0.03217
   D23       -2.14435  -0.00001  -0.00913  -0.00007  -0.00920  -2.15355
   D24       -0.05955  -0.00001  -0.00895  -0.00012  -0.00907  -0.06862
   D25        2.01705   0.00001  -0.00893  -0.00011  -0.00904   2.00802
   D26        1.07808  -0.00001  -0.00846   0.00008  -0.00838   1.06971
   D27       -3.12030   0.00000  -0.00828   0.00004  -0.00824  -3.12855
   D28       -1.04370   0.00001  -0.00826   0.00005  -0.00821  -1.05191
         Item               Value     Threshold  Converged?
 Maximum Force            0.000078     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.017153     0.001800     NO 
 RMS     Displacement     0.003308     0.001200     NO 
 Predicted change in Energy=-4.920943D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.116016   17.130092   54.475034
      9          1           0      -20.174117   17.137086   52.705010
     10          1           0      -21.474732   19.049318   52.774275
     11          1           0      -17.841232   16.349841   53.700401
     12          6           0      -16.155747   17.657834   53.629757
     13          1           0      -15.629501   17.175549   52.796293
     14          1           0      -16.064599   18.741735   53.533562
     15          1           0      -15.693915   17.346857   54.575668
     16          6           0      -22.027797   20.807635   54.537262
     17          1           0      -22.562445   20.913172   55.486262
     18          1           0      -21.481084   21.741165   54.357937
     19          1           0      -22.755219   20.663021   53.729098
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.695819   2.694595   2.091159   1.099471   2.137795
     9  H    3.304777   3.805759   2.085241   1.097825   2.157220
    10  H    2.036493   3.144898   1.010296   2.133810   3.139825
    11  H    4.689367   4.476076   3.990235   2.564636   2.034220
    12  C    5.358710   4.975286   4.944807   3.824744   2.460559
    13  H    6.220126   5.957864   5.641619   4.459201   3.199767
    14  H    5.161694   4.794077   4.893898   4.035237   2.524928
    15  H    5.805814   5.210015   5.554438   4.417276   3.155338
    16  C    1.531436   2.412108   2.420899   3.791738   4.428636
    17  H    2.151985   2.652381   3.219675   4.496006   5.188571
    18  H    2.149673   2.804624   3.038563   4.322508   4.628342
    19  H    2.211071   3.312618   2.562239   4.017848   4.855738
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.110419   2.680710   0.000000
     9  H    3.092623   2.746792   1.770990   0.000000
    10  H    3.286121   4.333164   2.902089   2.313661   0.000000
    11  H    3.150447   1.013859   2.526557   2.655732   4.620303
    12  C    2.802804   1.469158   4.083716   4.156156   5.564142
    13  H    3.584684   2.124572   4.790517   4.545696   6.138259
    14  H    2.346518   2.079627   4.460689   4.488824   5.471806
    15  H    3.520246   2.126096   4.428554   4.859586   6.289772
    16  C    4.096992   5.718310   4.145251   4.501800   2.550624
    17  H    4.920375   6.414308   4.617282   5.262917   3.465825
    18  H    4.006804   5.933912   4.810314   5.063386   3.123150
    19  H    4.621768   6.152596   4.472516   4.488101   2.270543
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.134642   0.000000
    13  H    2.528034   1.097358   0.000000
    14  H    2.984194   1.091972   1.784885   0.000000
    15  H    2.524105   1.097608   1.788762   1.780189   0.000000
    16  C    6.172487   6.725012   7.560504   6.390234   7.217792
    17  H    6.804641   7.422238   8.322949   7.123916   7.792592
    18  H    6.538138   6.750042   7.584498   6.246158   7.269709
    19  H    6.538471   7.252175   7.988019   6.963761   7.847014
                   16         17         18         19
    16  C    0.000000
    17  H    1.094343   0.000000
    18  H    1.096600   1.768625   0.000000
    19  H    1.096898   1.785319   1.783607   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.910730   -0.126493    0.238549
      2          8           0        1.422428   -0.861647    1.091119
      3          7           0        1.275663    0.932936   -0.257072
      4          6           0       -0.075809    1.251952    0.183095
      5          6           0       -1.094437    0.187303   -0.186439
      6          8           0       -0.758028   -0.790341   -0.856421
      7          7           0       -2.341716    0.372832    0.243052
      8          1           0       -0.077648    1.369121    1.276303
      9          1           0       -0.367160    2.217197   -0.251230
     10          1           0        1.656672    1.430119   -1.049752
     11          1           0       -2.556466    1.171820    0.829065
     12          6           0       -3.422131   -0.590307   -0.008926
     13          1           0       -4.262119   -0.110195   -0.526716
     14          1           0       -3.017645   -1.384698   -0.639590
     15          1           0       -3.782263   -1.032392    0.928949
     16          6           0        3.290915   -0.404241   -0.364146
     17          1           0        3.986086   -0.658031    0.442027
     18          1           0        3.215654   -1.275992   -1.025144
     19          1           0        3.696453    0.439283   -0.936152
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2185682      0.8363739      0.7912154
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.5487631404 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10356.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.09D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000144   -0.000027   -0.000006 Ang=  -0.02 deg.
 Keep R1 ints in memory in canonical form, NReq=14277623.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -456.457369834     A.U. after    8 cycles
            NFock=  8  Conv=0.53D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10356.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1           0.000000970    0.000001729    0.000000707
      9        1           0.000000407    0.000001100    0.000000979
     10        1           0.000000448   -0.000001126    0.000002579
     11        1           0.000001904    0.000000133    0.000001005
     12        6           0.000000889   -0.000011870   -0.000000738
     13        1           0.000002444   -0.000000118   -0.000000531
     14        1          -0.000008192   -0.000002612    0.000003017
     15        1           0.000003141    0.000000431    0.000000645
     16        6          -0.000000470    0.000002350    0.000002121
     17        1           0.000000132   -0.000000571   -0.000000974
     18        1          -0.000000556   -0.000000828   -0.000000699
     19        1           0.000000314    0.000000004   -0.000000203
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011870 RMS     0.000002195

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000017841 RMS     0.000003238
 Search for a local minimum.
 Step number  21 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   20
                                                     21
 DE= -4.62D-08 DEPred=-4.92D-08 R= 9.39D-01
 Trust test= 9.39D-01 RLast= 2.14D-02 DXMaxT set to 1.20D+00
 ITU=  0  0  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00030   0.00054   0.00610   0.00983   0.02060
     Eigenvalues ---    0.02647   0.03554   0.06739   0.07005   0.07131
     Eigenvalues ---    0.07577   0.07681   0.10162   0.10597   0.15405
     Eigenvalues ---    0.15490   0.15838   0.16076   0.16443   0.16652
     Eigenvalues ---    0.16735   0.18372   0.24135   0.26849   0.28735
     Eigenvalues ---    0.36468   0.37005   0.37066   0.37145   0.37202
     Eigenvalues ---    0.37262   0.37634   0.37701   0.38359   0.47768
     Eigenvalues ---    0.529541000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-1.09034072D-09.
 DidBck=T Rises=F RFO-DIIS coefs:    0.72611    0.40869   -0.16608    0.03642   -0.00514
 Iteration  1 RMS(Cart)=  0.00104234 RMS(Int)=  0.00000144
 Iteration  2 RMS(Cart)=  0.00000148 RMS(Int)=  0.00000003
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541   0.00000   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008   0.00000   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403   0.00000   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631   0.00000   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636   0.00000   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335   0.00000   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257   0.00000   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525   0.00000   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037   0.00000   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449   0.00000   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587   0.00000   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292   0.00000   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916   0.00000   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657   0.00000   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00000   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00000   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434   0.00000   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461   0.00000   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321  -0.00002   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469   0.00000   0.00000   0.00000   0.00000 101.30469
    R1        2.89400   0.00000   0.00001   0.00000   0.00000   2.89400
    R2        1.90918   0.00000   0.00000  -0.00001   0.00000   1.90918
    R3        2.07770   0.00000   0.00000   0.00000   0.00000   2.07770
    R4        2.07459   0.00000   0.00000   0.00000   0.00000   2.07459
    R5        1.91592   0.00000   0.00001   0.00000   0.00000   1.91592
    R6        2.77631   0.00000   0.00000  -0.00002  -0.00001   2.77629
    R7        2.07371   0.00000   0.00002   0.00000   0.00002   2.07373
    R8        2.06353   0.00000   0.00000   0.00000   0.00000   2.06353
    R9        2.07418   0.00000  -0.00001   0.00000  -0.00001   2.07417
   R10        2.06801   0.00000   0.00000   0.00000   0.00000   2.06801
   R11        2.07227   0.00000   0.00000   0.00000   0.00000   2.07227
   R12        2.07284   0.00000  -0.00001   0.00001   0.00000   2.07284
    A1        2.12164   0.00000  -0.00002   0.00001   0.00000   2.12164
    A2        2.01291   0.00000   0.00002  -0.00001   0.00000   2.01291
    A3        2.09897   0.00000   0.00000   0.00000   0.00000   2.09897
    A4        2.07053   0.00000   0.00000   0.00001   0.00000   2.07053
    A5        1.90216   0.00000   0.00001  -0.00001   0.00000   1.90216
    A6        1.89571   0.00000   0.00001   0.00000   0.00000   1.89571
    A7        1.89172   0.00000   0.00000  -0.00001  -0.00001   1.89171
    A8        1.91985   0.00000  -0.00001   0.00001   0.00000   1.91985
    A9        1.87468   0.00000   0.00000   0.00001   0.00001   1.87469
   A10        2.08797   0.00000  -0.00004   0.00002  -0.00001   2.08796
   A11        2.14356   0.00001   0.00007  -0.00001   0.00005   2.14361
   A12        2.04879  -0.00001  -0.00002  -0.00001  -0.00003   2.04877
   A13        1.93588   0.00000   0.00010   0.00004   0.00014   1.93602
   A14        1.87923  -0.00001  -0.00008   0.00000  -0.00008   1.87916
   A15        1.93776   0.00001  -0.00007  -0.00001  -0.00008   1.93768
   A16        1.90637   0.00000  -0.00003  -0.00004  -0.00007   1.90630
   A17        1.90525   0.00000  -0.00001   0.00001  -0.00001   1.90524
   A18        1.89866   0.00000   0.00009   0.00000   0.00009   1.89875
   A19        1.90143   0.00000   0.00001  -0.00001   0.00000   1.90143
   A20        1.89604   0.00000   0.00000   0.00000   0.00000   1.89604
   A21        1.98117   0.00000   0.00001  -0.00001   0.00000   1.98117
   A22        1.87893   0.00000  -0.00001   0.00002   0.00000   1.87894
   A23        1.90460   0.00000   0.00000   0.00000   0.00000   1.90460
   A24        1.89903   0.00000   0.00000   0.00000   0.00000   1.89903
    D1       -2.98578   0.00000   0.00003  -0.00007  -0.00004  -2.98582
    D2        3.07998   0.00000  -0.00001   0.00002   0.00000   3.07998
    D3        0.12042   0.00000   0.00001  -0.00005  -0.00004   0.12039
    D4       -0.78885   0.00000  -0.00013   0.00010  -0.00004  -0.78889
    D5        1.25335   0.00000  -0.00015   0.00011  -0.00003   1.25332
    D6       -2.91484   0.00000  -0.00014   0.00011  -0.00004  -2.91488
    D7        2.38754   0.00000  -0.00012   0.00008  -0.00004   2.38750
    D8       -1.85344   0.00000  -0.00013   0.00010  -0.00004  -1.85348
    D9        0.26155   0.00000  -0.00013   0.00009  -0.00004   0.26151
   D10        0.98883   0.00000   0.00000  -0.00002  -0.00002   0.98881
   D11        3.02618   0.00000   0.00001  -0.00001  -0.00001   3.02617
   D12        1.84404   0.00000  -0.00003   0.00006   0.00004   1.84407
   D13       -2.33186   0.00000  -0.00002   0.00004   0.00002  -2.33184
   D14       -0.29452   0.00000  -0.00002   0.00005   0.00003  -0.29449
   D15       -2.17668   0.00000  -0.00001   0.00002   0.00001  -2.17667
   D16        0.96867   0.00000  -0.00001   0.00002   0.00001   0.96868
   D17        2.06160   0.00000   0.00000   0.00001   0.00001   2.06161
   D18       -1.07623   0.00000   0.00000   0.00001   0.00001  -1.07623
   D19       -0.05511   0.00000   0.00020   0.00002   0.00022  -0.05489
   D20       -3.11328   0.00000   0.00001   0.00004   0.00004  -3.11324
   D21        3.09034   0.00000   0.00020   0.00002   0.00022   3.09056
   D22        0.03217   0.00000   0.00001   0.00004   0.00004   0.03222
   D23       -2.15355   0.00000   0.00267   0.00017   0.00285  -2.15071
   D24       -0.06862   0.00000   0.00265   0.00015   0.00280  -0.06582
   D25        2.00802   0.00000   0.00267   0.00014   0.00281   2.01083
   D26        1.06971   0.00000   0.00248   0.00019   0.00267   1.07238
   D27       -3.12855   0.00000   0.00246   0.00016   0.00262  -3.12592
   D28       -1.05191   0.00000   0.00248   0.00016   0.00264  -1.04927
         Item               Value     Threshold  Converged?
 Maximum Force            0.000013     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.005644     0.001800     NO 
 RMS     Displacement     0.001042     0.001200     YES
 Predicted change in Energy=-1.060849D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.116008   17.130104   54.475043
      9          1           0      -20.174117   17.137081   52.705016
     10          1           0      -21.474756   19.049298   52.774288
     11          1           0      -17.841254   16.349827   53.700205
     12          6           0      -16.155738   17.657759   53.629810
     13          1           0      -15.629867   17.177866   52.794716
     14          1           0      -16.064720   18.741926   53.536549
     15          1           0      -15.693420   17.344126   54.574600
     16          6           0      -22.027800   20.807634   54.537267
     17          1           0      -22.562474   20.913143   55.486255
     18          1           0      -21.481084   21.741169   54.357978
     19          1           0      -22.755199   20.663041   53.729078
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.695810   2.694581   2.091157   1.099471   2.137786
     9  H    3.304778   3.805758   2.085243   1.097824   2.157220
    10  H    2.036493   3.144899   1.010294   2.133810   3.139839
    11  H    4.689403   4.476159   3.990222   2.564617   2.034213
    12  C    5.358736   4.975300   4.944834   3.824755   2.460587
    13  H    6.219355   5.957409   5.640819   4.458820   3.199032
    14  H    5.160892   4.792624   4.893724   4.035128   2.524810
    15  H    5.807374   5.211827   5.555458   4.417775   3.156230
    16  C    1.531437   2.412107   2.420901   3.791740   4.428639
    17  H    2.151986   2.652391   3.219667   4.495999   5.188576
    18  H    2.149671   2.804608   3.038577   4.322519   4.628352
    19  H    2.211073   3.312622   2.562239   4.017849   4.855731
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.110408   2.680704   0.000000
     9  H    3.092625   2.746790   1.770994   0.000000
    10  H    3.286145   4.333175   2.902081   2.313663   0.000000
    11  H    3.150446   1.013861   2.526600   2.655639   4.620261
    12  C    2.802861   1.469151   4.083696   4.156166   5.564195
    13  H    3.583248   2.124674   4.790746   4.545318   6.137215
    14  H    2.346379   2.079563   4.460008   4.489334   5.472113
    15  H    3.521929   2.126027   4.428882   4.859512   6.290674
    16  C    4.096996   5.718313   4.145245   4.501805   2.550627
    17  H    4.920388   6.414313   4.617265   5.262906   3.465806
    18  H    4.006815   5.933921   4.810308   5.063406   3.123185
    19  H    4.621753   6.152590   4.472521   4.488105   2.270534
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.134620   0.000000
    13  H    2.528991   1.097370   0.000000
    14  H    2.984123   1.091971   1.784852   0.000000
    15  H    2.523170   1.097602   1.788762   1.780241   0.000000
    16  C    6.172511   6.725051   7.559448   6.389594   7.219533
    17  H    6.804685   7.422276   8.322122   7.122945   7.794415
    18  H    6.538165   6.750095   7.583157   6.245575   7.271724
    19  H    6.538464   7.252204   7.986854   6.963495   7.848492
                   16         17         18         19
    16  C    0.000000
    17  H    1.094343   0.000000
    18  H    1.096599   1.768626   0.000000
    19  H    1.096898   1.785318   1.783604   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.910732   -0.126499    0.238549
      2          8           0        1.422424   -0.861676    1.091096
      3          7           0        1.275666    0.932942   -0.257050
      4          6           0       -0.075810    1.251944    0.183115
      5          6           0       -1.094433    0.187302   -0.186454
      6          8           0       -0.758016   -0.790324   -0.856459
      7          7           0       -2.341716    0.372816    0.243031
      8          1           0       -0.077658    1.369066    1.276328
      9          1           0       -0.367162    2.217200   -0.251179
     10          1           0        1.656695    1.430167   -1.049690
     11          1           0       -2.556498    1.171901    0.828903
     12          6           0       -3.422158   -0.590293   -0.008897
     13          1           0       -4.261028   -0.110976   -0.529257
     14          1           0       -3.016861   -1.386163   -0.637169
     15          1           0       -3.784165   -1.030177    0.929284
     16          6           0        3.290925   -0.404228   -0.364137
     17          1           0        3.986097   -0.657998    0.442041
     18          1           0        3.215679   -1.275983   -1.025130
     19          1           0        3.696452    0.439296   -0.936151
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2185878      0.8363693      0.7912116
 Standard basis: LANL2DZ (5D, 7F)
 There are   101 symmetry adapted cartesian basis functions of A   symmetry.
 There are   101 symmetry adapted basis functions of A   symmetry.
   101 basis functions,   265 primitive gaussians,   101 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       464.5485383966 Hartrees.
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10356.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   101 RedAO= T EigKep=  4.09D-03  NBF=   101
 NBsUse=   101 1.00D-06 EigRej= -1.00D+00 NBFU=   101
 Initial guess from the checkpoint file:  "Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000041    0.000009    0.000002 Ang=   0.00 deg.
 Keep R1 ints in memory in canonical form, NReq=14277623.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -456.457369842     A.U. after    7 cycles
            NFock=  7  Conv=0.44D-08     -V/T= 2.0047
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   15682 LenC2=    2106 LenP2D=   10356.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000000000
      3        7           0.000000000    0.000000000    0.000000000
      4        6           0.000000000    0.000000000    0.000000000
      5        6           0.000000000    0.000000000    0.000000000
      6        8           0.000000000    0.000000000    0.000000000
      7        7           0.000000000    0.000000000    0.000000000
      8        1           0.000000410    0.000000761    0.000000231
      9        1           0.000000150    0.000000566    0.000000342
     10        1           0.000000119   -0.000000384    0.000000973
     11        1           0.000000263    0.000000949   -0.000000056
     12        6          -0.000000626   -0.000002478    0.000001800
     13        1           0.000000653    0.000000454   -0.000000186
     14        1          -0.000001412   -0.000000563   -0.000000021
     15        1           0.000000771    0.000000120   -0.000000528
     16        6          -0.000000105    0.000001678    0.000000978
     17        1           0.000000056   -0.000000348   -0.000000500
     18        1          -0.000000468   -0.000000507   -0.000000343
     19        1           0.000000166   -0.000000258   -0.000000154
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000002478 RMS     0.000000619

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000002536 RMS     0.000000639
 Search for a local minimum.
 Step number  22 out of a maximum of   95
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   20
                                                     21   22
 DE= -8.08D-09 DEPred=-1.06D-08 R= 7.62D-01
 Trust test= 7.62D-01 RLast= 6.71D-03 DXMaxT set to 1.20D+00
 ITU=  0  0  0  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00028   0.00054   0.00607   0.00984   0.02042
     Eigenvalues ---    0.02630   0.03534   0.06741   0.06956   0.07110
     Eigenvalues ---    0.07573   0.07689   0.10161   0.10586   0.15334
     Eigenvalues ---    0.15490   0.15841   0.16075   0.16426   0.16638
     Eigenvalues ---    0.16721   0.18363   0.24086   0.26867   0.28733
     Eigenvalues ---    0.36427   0.37007   0.37058   0.37146   0.37189
     Eigenvalues ---    0.37264   0.37629   0.37671   0.38367   0.47777
     Eigenvalues ---    0.528641000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-5.60726503D-11.
 DidBck=F Rises=F RFO-DIIS coefs:    1.36629   -0.35140   -0.02238    0.00734    0.00014
 Iteration  1 RMS(Cart)=  0.00028948 RMS(Int)=  0.00000011
 Iteration  2 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1      -39.71541   0.00000   0.00000   0.00000   0.00000 -39.71541
    Y1       37.16008   0.00000   0.00000   0.00000   0.00000  37.16008
    Z1      103.29403   0.00000   0.00000   0.00000   0.00000 103.29403
    X2      -38.34631   0.00000   0.00000   0.00000   0.00000 -38.34631
    Y2       36.94636   0.00000   0.00000   0.00000   0.00000  36.94636
    Z2      105.15335   0.00000   0.00000   0.00000   0.00000 105.15335
    X3      -39.60257   0.00000   0.00000   0.00000   0.00000 -39.60257
    Y3       35.60525   0.00000   0.00000   0.00000   0.00000  35.60525
    Z3      101.32037   0.00000   0.00000   0.00000   0.00000 101.32037
    X4      -37.75449   0.00000   0.00000   0.00000   0.00000 -37.75449
    Y4       33.56587   0.00000   0.00000   0.00000   0.00000  33.56587
    Z4      101.26292   0.00000   0.00000   0.00000   0.00000 101.26292
    X5      -35.03916   0.00000   0.00000   0.00000   0.00000 -35.03916
    Y5       34.49657   0.00000   0.00000   0.00000   0.00000  34.49657
    Z5      101.22393   0.00000   0.00000   0.00000   0.00000 101.22393
    X6      -34.57821   0.00000   0.00000   0.00000   0.00000 -34.57821
    Y6       36.77600   0.00000   0.00000   0.00000   0.00000  36.77600
    Z6      101.11434   0.00000   0.00000   0.00000   0.00000 101.11434
    X7      -33.23461   0.00000   0.00000   0.00000   0.00000 -33.23461
    Y7       32.74321   0.00000   0.00000   0.00000   0.00000  32.74321
    Z7      101.30469   0.00000   0.00000   0.00000   0.00000 101.30469
    R1        2.89400   0.00000   0.00000   0.00000   0.00000   2.89400
    R2        1.90918   0.00000   0.00000   0.00000   0.00000   1.90918
    R3        2.07770   0.00000   0.00000   0.00000   0.00000   2.07770
    R4        2.07459   0.00000   0.00000   0.00000   0.00000   2.07458
    R5        1.91592   0.00000   0.00000   0.00000   0.00000   1.91592
    R6        2.77629   0.00000   0.00000   0.00000   0.00000   2.77629
    R7        2.07373   0.00000   0.00001   0.00000   0.00001   2.07373
    R8        2.06353   0.00000   0.00000   0.00000   0.00000   2.06353
    R9        2.07417   0.00000   0.00000   0.00000   0.00000   2.07416
   R10        2.06801   0.00000   0.00000   0.00000   0.00000   2.06801
   R11        2.07227   0.00000   0.00000   0.00000   0.00000   2.07227
   R12        2.07284   0.00000   0.00000   0.00000   0.00000   2.07284
    A1        2.12164   0.00000   0.00000   0.00000   0.00000   2.12164
    A2        2.01291   0.00000   0.00000   0.00000   0.00000   2.01291
    A3        2.09897   0.00000   0.00000   0.00000   0.00000   2.09898
    A4        2.07053   0.00000   0.00000   0.00000   0.00000   2.07053
    A5        1.90216   0.00000   0.00000   0.00000   0.00000   1.90216
    A6        1.89571   0.00000   0.00000   0.00000   0.00000   1.89571
    A7        1.89171   0.00000   0.00000   0.00000  -0.00001   1.89170
    A8        1.91985   0.00000   0.00000   0.00000   0.00000   1.91986
    A9        1.87469   0.00000   0.00000   0.00000   0.00001   1.87469
   A10        2.08796   0.00000   0.00000   0.00000   0.00000   2.08796
   A11        2.14361   0.00000   0.00001   0.00000   0.00001   2.14362
   A12        2.04877   0.00000  -0.00001   0.00000   0.00000   2.04876
   A13        1.93602   0.00000   0.00004   0.00000   0.00004   1.93606
   A14        1.87916   0.00000  -0.00002   0.00000  -0.00002   1.87914
   A15        1.93768   0.00000  -0.00003   0.00001  -0.00002   1.93766
   A16        1.90630   0.00000  -0.00002  -0.00001  -0.00003   1.90628
   A17        1.90524   0.00000   0.00000   0.00000   0.00000   1.90523
   A18        1.89875   0.00000   0.00002   0.00000   0.00003   1.89878
   A19        1.90143   0.00000   0.00000   0.00000   0.00000   1.90143
   A20        1.89604   0.00000   0.00000   0.00001   0.00000   1.89604
   A21        1.98117   0.00000   0.00000  -0.00001  -0.00001   1.98117
   A22        1.87894   0.00000   0.00000   0.00000   0.00001   1.87894
   A23        1.90460   0.00000   0.00000   0.00000   0.00000   1.90460
   A24        1.89903   0.00000   0.00000   0.00000   0.00000   1.89902
    D1       -2.98582   0.00000  -0.00002  -0.00001  -0.00002  -2.98585
    D2        3.07998   0.00000   0.00000   0.00000   0.00000   3.07999
    D3        0.12039   0.00000  -0.00001  -0.00001  -0.00002   0.12037
    D4       -0.78889   0.00000  -0.00001   0.00003   0.00002  -0.78887
    D5        1.25332   0.00000  -0.00001   0.00004   0.00003   1.25335
    D6       -2.91488   0.00000  -0.00001   0.00004   0.00003  -2.91485
    D7        2.38750   0.00000  -0.00001   0.00003   0.00002   2.38752
    D8       -1.85348   0.00000  -0.00001   0.00004   0.00003  -1.85345
    D9        0.26151   0.00000  -0.00001   0.00003   0.00002   0.26153
   D10        0.98881   0.00000  -0.00001   0.00000  -0.00001   0.98881
   D11        3.02617   0.00000   0.00000   0.00000   0.00000   3.02617
   D12        1.84407   0.00000   0.00002   0.00001   0.00002   1.84410
   D13       -2.33184   0.00000   0.00001   0.00000   0.00001  -2.33183
   D14       -0.29449   0.00000   0.00001   0.00001   0.00002  -0.29447
   D15       -2.17667   0.00000   0.00001   0.00000   0.00001  -2.17666
   D16        0.96868   0.00000   0.00001   0.00000   0.00001   0.96869
   D17        2.06161   0.00000   0.00000   0.00000   0.00000   2.06161
   D18       -1.07623   0.00000   0.00000   0.00000   0.00000  -1.07622
   D19       -0.05489   0.00000   0.00006   0.00001   0.00007  -0.05481
   D20       -3.11324   0.00000   0.00002   0.00001   0.00003  -3.11321
   D21        3.09056   0.00000   0.00006   0.00001   0.00007   3.09064
   D22        0.03222   0.00000   0.00002   0.00001   0.00003   0.03225
   D23       -2.15071   0.00000   0.00078   0.00000   0.00078  -2.14992
   D24       -0.06582   0.00000   0.00077  -0.00001   0.00076  -0.06506
   D25        2.01083   0.00000   0.00077   0.00000   0.00077   2.01160
   D26        1.07238   0.00000   0.00074   0.00000   0.00074   1.07311
   D27       -3.12592   0.00000   0.00072  -0.00001   0.00072  -3.12521
   D28       -1.04927   0.00000   0.00073   0.00000   0.00073  -1.04854
         Item               Value     Threshold  Converged?
 Maximum Force            0.000003     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001603     0.001800     YES
 RMS     Displacement     0.000289     0.001200     YES
 Predicted change in Energy=-5.579615D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)               -21.0165         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                19.6643         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                54.6608         -DE/DX =    0.0                 !
 ! X2    R(2,-1)               -20.292          -DE/DX =    0.0                 !
 ! Y2    R(2,-2)                19.5512         -DE/DX =    0.0                 !
 ! Z2    R(2,-3)                55.6448         -DE/DX =    0.0                 !
 ! X3    R(3,-1)               -20.9568         -DE/DX =    0.0                 !
 ! Y3    R(3,-2)                18.8415         -DE/DX =    0.0                 !
 ! Z3    R(3,-3)                53.6164         -DE/DX =    0.0                 !
 ! X4    R(4,-1)               -19.9788         -DE/DX =    0.0                 !
 ! Y4    R(4,-2)                17.7623         -DE/DX =    0.0                 !
 ! Z4    R(4,-3)                53.586          -DE/DX =    0.0                 !
 ! X5    R(5,-1)               -18.5419         -DE/DX =    0.0                 !
 ! Y5    R(5,-2)                18.2548         -DE/DX =    0.0                 !
 ! Z5    R(5,-3)                53.5654         -DE/DX =    0.0                 !
 ! X6    R(6,-1)               -18.298          -DE/DX =    0.0                 !
 ! Y6    R(6,-2)                19.461          -DE/DX =    0.0                 !
 ! Z6    R(6,-3)                53.5074         -DE/DX =    0.0                 !
 ! X7    R(7,-1)               -17.587          -DE/DX =    0.0                 !
 ! Y7    R(7,-2)                17.327          -DE/DX =    0.0                 !
 ! Z7    R(7,-3)                53.6081         -DE/DX =    0.0                 !
 ! R1    R(1,16)                 1.5314         -DE/DX =    0.0                 !
 ! R2    R(3,10)                 1.0103         -DE/DX =    0.0                 !
 ! R3    R(4,8)                  1.0995         -DE/DX =    0.0                 !
 ! R4    R(4,9)                  1.0978         -DE/DX =    0.0                 !
 ! R5    R(7,11)                 1.0139         -DE/DX =    0.0                 !
 ! R6    R(7,12)                 1.4692         -DE/DX =    0.0                 !
 ! R7    R(12,13)                1.0974         -DE/DX =    0.0                 !
 ! R8    R(12,14)                1.092          -DE/DX =    0.0                 !
 ! R9    R(12,15)                1.0976         -DE/DX =    0.0                 !
 ! R10   R(16,17)                1.0943         -DE/DX =    0.0                 !
 ! R11   R(16,18)                1.0966         -DE/DX =    0.0                 !
 ! R12   R(16,19)                1.0969         -DE/DX =    0.0                 !
 ! A1    A(2,1,16)             121.5611         -DE/DX =    0.0                 !
 ! A2    A(3,1,16)             115.3315         -DE/DX =    0.0                 !
 ! A3    A(1,3,10)             120.2623         -DE/DX =    0.0                 !
 ! A4    A(4,3,10)             118.6326         -DE/DX =    0.0                 !
 ! A5    A(3,4,8)              108.9857         -DE/DX =    0.0                 !
 ! A6    A(3,4,9)              108.6163         -DE/DX =    0.0                 !
 ! A7    A(5,4,8)              108.3868         -DE/DX =    0.0                 !
 ! A8    A(5,4,9)              109.9995         -DE/DX =    0.0                 !
 ! A9    A(8,4,9)              107.4117         -DE/DX =    0.0                 !
 ! A10   A(5,7,11)             119.6313         -DE/DX =    0.0                 !
 ! A11   A(5,7,12)             122.8197         -DE/DX =    0.0                 !
 ! A12   A(11,7,12)            117.3857         -DE/DX =    0.0                 !
 ! A13   A(7,12,13)            110.9257         -DE/DX =    0.0                 !
 ! A14   A(7,12,14)            107.6677         -DE/DX =    0.0                 !
 ! A15   A(7,12,15)            111.0208         -DE/DX =    0.0                 !
 ! A16   A(13,12,14)           109.2232         -DE/DX =    0.0                 !
 ! A17   A(13,12,15)           109.1621         -DE/DX =    0.0                 !
 ! A18   A(14,12,15)           108.7905         -DE/DX =    0.0                 !
 ! A19   A(1,16,17)            108.9441         -DE/DX =    0.0                 !
 ! A20   A(1,16,18)            108.6352         -DE/DX =    0.0                 !
 ! A21   A(1,16,19)            113.5129         -DE/DX =    0.0                 !
 ! A22   A(17,16,18)           107.6551         -DE/DX =    0.0                 !
 ! A23   A(17,16,19)           109.1257         -DE/DX =    0.0                 !
 ! A24   A(18,16,19)           108.8063         -DE/DX =    0.0                 !
 ! D1    D(2,1,3,10)          -171.0751         -DE/DX =    0.0                 !
 ! D2    D(16,1,3,4)           176.47           -DE/DX =    0.0                 !
 ! D3    D(16,1,3,10)            6.8976         -DE/DX =    0.0                 !
 ! D4    D(2,1,16,17)          -45.2            -DE/DX =    0.0                 !
 ! D5    D(2,1,16,18)           71.8098         -DE/DX =    0.0                 !
 ! D6    D(2,1,16,19)         -167.0102         -DE/DX =    0.0                 !
 ! D7    D(3,1,16,17)          136.7937         -DE/DX =    0.0                 !
 ! D8    D(3,1,16,18)         -106.1965         -DE/DX =    0.0                 !
 ! D9    D(3,1,16,19)           14.9835         -DE/DX =    0.0                 !
 ! D10   D(1,3,4,8)             56.6549         -DE/DX =    0.0                 !
 ! D11   D(1,3,4,9)            173.3868         -DE/DX =    0.0                 !
 ! D12   D(10,3,4,5)           105.6577         -DE/DX =    0.0                 !
 ! D13   D(10,3,4,8)          -133.6048         -DE/DX =    0.0                 !
 ! D14   D(10,3,4,9)           -16.8729         -DE/DX =    0.0                 !
 ! D15   D(8,4,5,6)           -124.714          -DE/DX =    0.0                 !
 ! D16   D(8,4,5,7)             55.5014         -DE/DX =    0.0                 !
 ! D17   D(9,4,5,6)            118.1213         -DE/DX =    0.0                 !
 ! D18   D(9,4,5,7)            -61.6633         -DE/DX =    0.0                 !
 ! D19   D(4,5,7,11)            -3.1449         -DE/DX =    0.0                 !
 ! D20   D(4,5,7,12)          -178.3752         -DE/DX =    0.0                 !
 ! D21   D(6,5,7,11)           177.0762         -DE/DX =    0.0                 !
 ! D22   D(6,5,7,12)             1.8459         -DE/DX =    0.0                 !
 ! D23   D(5,7,12,13)         -123.2263         -DE/DX =    0.0                 !
 ! D24   D(5,7,12,14)           -3.7712         -DE/DX =    0.0                 !
 ! D25   D(5,7,12,15)          115.2121         -DE/DX =    0.0                 !
 ! D26   D(11,7,12,13)          61.4426         -DE/DX =    0.0                 !
 ! D27   D(11,7,12,14)        -179.1023         -DE/DX =    0.0                 !
 ! D28   D(11,7,12,15)         -60.1189         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -21.016492   19.664270   54.660847
      2          8           0      -20.291992   19.551172   55.644755
      3          7           0      -20.956778   18.841486   53.616433
      4          6           0      -19.978814   17.762295   53.586028
      5          6           0      -18.541924   18.254797   53.565397
      6          8           0      -18.298002   19.461020   53.507407
      7          7           0      -17.586998   17.326961   53.608133
      8          1           0      -20.116008   17.130104   54.475043
      9          1           0      -20.174117   17.137081   52.705016
     10          1           0      -21.474756   19.049298   52.774288
     11          1           0      -17.841254   16.349827   53.700205
     12          6           0      -16.155738   17.657759   53.629810
     13          1           0      -15.629867   17.177866   52.794716
     14          1           0      -16.064720   18.741926   53.536549
     15          1           0      -15.693420   17.344126   54.574600
     16          6           0      -22.027800   20.807634   54.537267
     17          1           0      -22.562474   20.913143   55.486255
     18          1           0      -21.481084   21.741169   54.357978
     19          1           0      -22.755199   20.663041   53.729078
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.227097   0.000000
     3  N    1.330917   2.249375   0.000000
     4  C    2.418579   2.745272   1.456707   0.000000
     5  C    3.051247   3.011155   2.485625   1.519090   0.000000
     6  O    2.960054   2.924446   2.732179   2.391020   1.232004
     7  N    4.281664   4.051165   3.694493   2.431211   1.332137
     8  H    2.695810   2.694581   2.091157   1.099471   2.137786
     9  H    3.304778   3.805758   2.085243   1.097824   2.157220
    10  H    2.036493   3.144899   1.010294   2.133810   3.139839
    11  H    4.689403   4.476159   3.990222   2.564617   2.034213
    12  C    5.358736   4.975300   4.944834   3.824755   2.460587
    13  H    6.219355   5.957409   5.640819   4.458820   3.199032
    14  H    5.160892   4.792624   4.893724   4.035128   2.524810
    15  H    5.807374   5.211827   5.555458   4.417775   3.156230
    16  C    1.531437   2.412107   2.420901   3.791740   4.428639
    17  H    2.151986   2.652391   3.219667   4.495999   5.188576
    18  H    2.149671   2.804608   3.038577   4.322519   4.628352
    19  H    2.211073   3.312622   2.562239   4.017849   4.855731
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.251640   0.000000
     8  H    3.110408   2.680704   0.000000
     9  H    3.092625   2.746790   1.770994   0.000000
    10  H    3.286145   4.333175   2.902081   2.313663   0.000000
    11  H    3.150446   1.013861   2.526600   2.655639   4.620261
    12  C    2.802861   1.469151   4.083696   4.156166   5.564195
    13  H    3.583248   2.124674   4.790746   4.545318   6.137215
    14  H    2.346379   2.079563   4.460008   4.489334   5.472113
    15  H    3.521929   2.126027   4.428882   4.859512   6.290674
    16  C    4.096996   5.718313   4.145245   4.501805   2.550627
    17  H    4.920388   6.414313   4.617265   5.262906   3.465806
    18  H    4.006815   5.933921   4.810308   5.063406   3.123185
    19  H    4.621753   6.152590   4.472521   4.488105   2.270534
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.134620   0.000000
    13  H    2.528991   1.097370   0.000000
    14  H    2.984123   1.091971   1.784852   0.000000
    15  H    2.523170   1.097602   1.788762   1.780241   0.000000
    16  C    6.172511   6.725051   7.559448   6.389594   7.219533
    17  H    6.804685   7.422276   8.322122   7.122945   7.794415
    18  H    6.538165   6.750095   7.583157   6.245575   7.271724
    19  H    6.538464   7.252204   7.986854   6.963495   7.848492
                   16         17         18         19
    16  C    0.000000
    17  H    1.094343   0.000000
    18  H    1.096599   1.768626   0.000000
    19  H    1.096898   1.785318   1.783604   0.000000
 Stoichiometry    C5H10N2O2
 Framework group  C1[X(C5H10N2O2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.910732   -0.126499    0.238549
      2          8           0        1.422424   -0.861676    1.091096
      3          7           0        1.275666    0.932942   -0.257050
      4          6           0       -0.075810    1.251944    0.183115
      5          6           0       -1.094433    0.187302   -0.186454
      6          8           0       -0.758016   -0.790324   -0.856459
      7          7           0       -2.341716    0.372816    0.243031
      8          1           0       -0.077658    1.369066    1.276328
      9          1           0       -0.367162    2.217200   -0.251179
     10          1           0        1.656695    1.430167   -1.049690
     11          1           0       -2.556498    1.171901    0.828903
     12          6           0       -3.422158   -0.590293   -0.008897
     13          1           0       -4.261028   -0.110976   -0.529257
     14          1           0       -3.016861   -1.386163   -0.637169
     15          1           0       -3.784165   -1.030177    0.929284
     16          6           0        3.290925   -0.404228   -0.364137
     17          1           0        3.986097   -0.657998    0.442041
     18          1           0        3.215679   -1.275983   -1.025130
     19          1           0        3.696452    0.439296   -0.936151
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2185878      0.8363693      0.7912116

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.10025 -19.09416 -14.36113 -14.35740 -10.29690
 Alpha  occ. eigenvalues --  -10.29035 -10.24337 -10.22057 -10.18237  -1.05572
 Alpha  occ. eigenvalues --   -1.04127  -0.93415  -0.93328  -0.77281  -0.72878
 Alpha  occ. eigenvalues --   -0.69140  -0.60597  -0.59599  -0.53769  -0.50806
 Alpha  occ. eigenvalues --   -0.47950  -0.46134  -0.45393  -0.44045  -0.43086
 Alpha  occ. eigenvalues --   -0.40799  -0.39398  -0.38576  -0.38248  -0.36845
 Alpha  occ. eigenvalues --   -0.34797  -0.26662  -0.25431  -0.24536  -0.23551
 Alpha virt. eigenvalues --    0.02763   0.03604   0.06832   0.07777   0.12132
 Alpha virt. eigenvalues --    0.13171   0.14110   0.15837   0.16650   0.18146
 Alpha virt. eigenvalues --    0.18932   0.19691   0.20597   0.20918   0.21206
 Alpha virt. eigenvalues --    0.22800   0.25394   0.26524   0.28016   0.28955
 Alpha virt. eigenvalues --    0.29587   0.31385   0.32300   0.35434   0.36705
 Alpha virt. eigenvalues --    0.38036   0.39875   0.41417   0.46075   0.46681
 Alpha virt. eigenvalues --    0.48184   0.51781   0.53860   0.58779   0.58995
 Alpha virt. eigenvalues --    0.60603   0.61524   0.65720   0.67363   0.69039
 Alpha virt. eigenvalues --    0.71449   0.76000   0.84240   0.86793   0.88831
 Alpha virt. eigenvalues --    0.89985   0.93613   0.97381   1.01968   1.02991
 Alpha virt. eigenvalues --    1.04464   1.05462   1.09414   1.11346   1.12872
 Alpha virt. eigenvalues --    1.14347   1.15232   1.16654   1.17892   1.19496
 Alpha virt. eigenvalues --    1.31346   1.45180   1.55844   1.67054   1.87059
 Alpha virt. eigenvalues --    1.95776
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.734400   0.726277   0.231606  -0.094810  -0.012524   0.009868
     2  O    0.726277   7.745121  -0.097370   0.013243  -0.002936  -0.008581
     3  N    0.231606  -0.097370   6.859848   0.271637  -0.057225   0.005635
     4  C   -0.094810   0.013243   0.271637   5.682943   0.130631  -0.111303
     5  C   -0.012524  -0.002936  -0.057225   0.130631   4.828133   0.729478
     6  O    0.009868  -0.008581   0.005635  -0.111303   0.729478   7.765828
     7  N   -0.001905  -0.001183   0.003931  -0.091058   0.216961  -0.094298
     8  H   -0.000935   0.004759  -0.045576   0.364568  -0.030389   0.000723
     9  H    0.010235   0.000538  -0.025652   0.314912  -0.014679   0.000759
    10  H   -0.012598   0.003185   0.294744  -0.032507   0.000630  -0.000249
    11  H    0.000016  -0.000018   0.000107   0.009462  -0.016167   0.003381
    12  C   -0.000116  -0.000114  -0.000372  -0.002031  -0.093684  -0.024200
    13  H   -0.000001   0.000000   0.000002  -0.000057   0.002118   0.000147
    14  H    0.000016   0.000000  -0.000002   0.001324  -0.000335   0.017496
    15  H    0.000007   0.000000   0.000003  -0.000090   0.003007   0.000189
    16  C    0.179549  -0.098476  -0.113074   0.011090  -0.005705  -0.000395
    17  H   -0.024661  -0.000520  -0.000733  -0.000389   0.000058   0.000008
    18  H   -0.024387  -0.002546  -0.004045  -0.000019   0.000061   0.000111
    19  H   -0.008140   0.002421   0.012434   0.000652   0.000187   0.000016
               7          8          9         10         11         12
     1  C   -0.001905  -0.000935   0.010235  -0.012598   0.000016  -0.000116
     2  O   -0.001183   0.004759   0.000538   0.003185  -0.000018  -0.000114
     3  N    0.003931  -0.045576  -0.025652   0.294744   0.000107  -0.000372
     4  C   -0.091058   0.364568   0.314912  -0.032507   0.009462  -0.002031
     5  C    0.216961  -0.030389  -0.014679   0.000630  -0.016167  -0.093684
     6  O   -0.094298   0.000723   0.000759  -0.000249   0.003381  -0.024200
     7  N    6.892276   0.000833  -0.000858  -0.000009   0.287513   0.277436
     8  H    0.000833   0.481013  -0.025749   0.003047   0.001241   0.000014
     9  H   -0.000858  -0.025749   0.524542  -0.003217  -0.000398   0.000111
    10  H   -0.000009   0.003047  -0.003217   0.434195   0.000000   0.000003
    11  H    0.287513   0.001241  -0.000398   0.000000   0.454363  -0.039826
    12  C    0.277436   0.000014   0.000111   0.000003  -0.039826   5.342042
    13  H   -0.040540  -0.000007   0.000019   0.000000  -0.000881   0.367886
    14  H   -0.035588  -0.000015  -0.000017   0.000000   0.003338   0.363515
    15  H   -0.041625   0.000020  -0.000008   0.000000  -0.000773   0.370615
    16  C   -0.000074   0.000580  -0.000173   0.003347  -0.000001  -0.000012
    17  H    0.000000   0.000019   0.000002   0.000171   0.000000   0.000000
    18  H    0.000000  -0.000009   0.000002   0.000079   0.000000   0.000000
    19  H    0.000001  -0.000010  -0.000017   0.001758   0.000000   0.000000
              13         14         15         16         17         18
     1  C   -0.000001   0.000016   0.000007   0.179549  -0.024661  -0.024387
     2  O    0.000000   0.000000   0.000000  -0.098476  -0.000520  -0.002546
     3  N    0.000002  -0.000002   0.000003  -0.113074  -0.000733  -0.004045
     4  C   -0.000057   0.001324  -0.000090   0.011090  -0.000389  -0.000019
     5  C    0.002118  -0.000335   0.003007  -0.005705   0.000058   0.000061
     6  O    0.000147   0.017496   0.000189  -0.000395   0.000008   0.000111
     7  N   -0.040540  -0.035588  -0.041625  -0.000074   0.000000   0.000000
     8  H   -0.000007  -0.000015   0.000020   0.000580   0.000019  -0.000009
     9  H    0.000019  -0.000017  -0.000008  -0.000173   0.000002   0.000002
    10  H    0.000000   0.000000   0.000000   0.003347   0.000171   0.000079
    11  H   -0.000881   0.003338  -0.000773  -0.000001   0.000000   0.000000
    12  C    0.367886   0.363515   0.370615  -0.000012   0.000000   0.000000
    13  H    0.508597  -0.017704  -0.028474   0.000000   0.000000   0.000000
    14  H   -0.017704   0.410416  -0.017089   0.000000   0.000000   0.000000
    15  H   -0.028474  -0.017089   0.497479   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   5.700374   0.367792   0.371507
    17  H    0.000000   0.000000   0.000000   0.367792   0.458828  -0.015448
    18  H    0.000000   0.000000   0.000000   0.371507  -0.015448   0.451910
    19  H    0.000000   0.000000   0.000000   0.321321  -0.022037  -0.022775
              19
     1  C   -0.008140
     2  O    0.002421
     3  N    0.012434
     4  C    0.000652
     5  C    0.000187
     6  O    0.000016
     7  N    0.000001
     8  H   -0.000010
     9  H   -0.000017
    10  H    0.001758
    11  H    0.000000
    12  C    0.000000
    13  H    0.000000
    14  H    0.000000
    15  H    0.000000
    16  C    0.321321
    17  H   -0.022037
    18  H   -0.022775
    19  H    0.525771
 Mulliken charges:
               1
     1  C    0.288104
     2  O   -0.283799
     3  N   -0.335898
     4  C   -0.468199
     5  C    0.322381
     6  O   -0.294612
     7  N   -0.371814
     8  H    0.245873
     9  H    0.219648
    10  H    0.307422
    11  H    0.298642
    12  C   -0.561267
    13  H    0.208897
    14  H    0.274645
    15  H    0.216738
    16  C   -0.737649
    17  H    0.236910
    18  H    0.245559
    19  H    0.188418
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.288104
     2  O   -0.283799
     3  N   -0.028476
     4  C   -0.002678
     5  C    0.322381
     6  O   -0.294612
     7  N   -0.073171
    12  C    0.139013
    16  C   -0.066762
 Electronic spatial extent (au):  <R**2>=           1527.8328
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.7079    Y=              5.1988    Z=             -0.7344  Tot=              5.5212
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -38.6964   YY=            -52.6837   ZZ=            -56.5545
   XY=              0.6256   XZ=             -7.7620   YZ=              0.6029
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             10.6151   YY=             -3.3722   ZZ=             -7.2429
   XY=              0.6256   XZ=             -7.7620   YZ=              0.6029
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -17.9031  YYY=              7.1727  ZZZ=             -1.2011  XYY=             -5.2888
  XXY=              0.2894  XXZ=             -1.9018  XZZ=             -2.8526  YZZ=              7.7201
  YYZ=             -3.9709  XYZ=             -0.9757
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1404.8394 YYYY=           -246.4321 ZZZZ=           -160.2653 XXXY=             -0.8746
 XXXZ=            -12.2918 YYYX=             -2.0103 YYYZ=             -2.2673 ZZZX=            -10.5475
 ZZZY=              0.9536 XXYY=           -289.9598 XXZZ=           -281.4784 YYZZ=            -65.2040
 XXYZ=              4.0017 YYXZ=            -16.6247 ZZXY=              4.8760
 N-N= 4.645485383966D+02 E-N=-1.996137759355D+03  KE= 4.543396675192D+02
 1\1\GINC-LONG-70A4001LUX\FOpt\RB3LYP\LANL2DZ\C5H10N2O2\LONG\28-Jun-202
 0\0\\# opt b3lyp/lanl2dz geom=connectivity\\3DMW\\0,1\C,-21.0164915997
 ,19.6642699307,54.6608474707\O,-20.2919918234,19.5511715932,55.6447554
 434\N,-20.9567784882,18.8414862431,53.6164326364\C,-19.9788136569,17.7
 622946412,53.5860277413\C,-18.5419241596,18.2547969084,53.5653969762\O
 ,-18.2980020386,19.4610199783,53.5074068339\N,-17.5869982336,17.326960
 7052,53.6081328982\H,-20.1160077174,17.1301037335,54.4750429733\H,-20.
 1741168404,17.137081156,52.7050159655\H,-21.4747564602,19.0492984742,5
 2.7742879581\H,-17.8412540429,16.3498272026,53.7002049615\C,-16.155737
 876,17.6577585814,53.6298104978\H,-15.6298665651,17.1778662145,52.7947
 157883\H,-16.0647198373,18.7419257894,53.5365487728\H,-15.6934201869,1
 7.3441263824,54.5745997459\C,-22.0278002369,20.8076343171,54.537266948
 2\H,-22.5624742842,20.9131429116,55.4862545456\H,-21.4810843113,21.741
 1693963,54.3579784214\H,-22.7551991758,20.6630413646,53.7290783713\\Ve
 rsion=ES64L-G09RevD.01\State=1-A\HF=-456.4573698\RMSD=4.362e-09\RMSF=6
 .191e-07\Dipole=-0.4132313,-1.6651447,-1.3323097\Quadrupole=4.9516986,
 1.6860291,-6.6377277,-6.2416018,2.7981376,0.0780662\PG=C01 [X(C5H10N2O
 2)]\\@


      LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION
      OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED 
      BY NATURE.

                                                  -- GALILEO
 Job cpu time:       0 days  0 hours  7 minutes 21.3 seconds.
 File lengths (MBytes):  RWF=      7 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Sun Jun 28 16:23:27 2020.
